N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one

C235H376N20O29S3 — CID 172937154

IUPACN-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one
SMILESC#CC(=O)C(C)(C)C.C#CC(=O)NC(C)(C)C.C/C=C/C(=O)C(C)(C)C.C=C(C1=CCCC1)C(C)(C)C.C=C(C1=CCCCC1)C(C)(C)C.C=C/C(=N\C#N)C(C)(C)C.C=C/C(=N\O)C(C)(C)C.C=CC(=O)C(C)(C)C.C=CC(=O)N(CCO)C(C)(C)C.C=CC(=O)NC(C)(C)C.C=CS(=O)(=O)C(C)(C)C.C=CS(=O)(=O)NC(C)(C)C.CC(=O)/C=C/C(=O)C(C)(C)C.CC(C)(C)C(=O)/C(C#N)=C/c1ccccn1.CC(C)(C)C(=O)/C(C#N)=C/c1cncs1.CC(C)(C)C(=O)/C=C/CCO.CC(C)(C)C(=O)/C=C\C#N.CC(C)/C=C(\C#N)C(=O)C(C)(C)C.CC/C=C/C(=O)C(C)(C)C.CCC#CC(=O)C(C)(C)C.CCC(C)(C)/C=C(\C#N)C(=O)C(C)(C)C.CCOC(=O)/C=C/C(=O)C(C)(C)C.CN(C)C/C=C/C(=O)C(C)(C)C.Cc1coc(/C=C(\C#N)C(=O)C(C)(C)C)n1.Cc1nccc(C(C)(C)C)n1.[H]/N=C(\C=C)C(C)(C)C
InChIInChI=1S/C13H14N2O.C13H21NO.C12H14N2O2.C12H20.C11H12N2OS.C11H17NO.C11H18.C10H19NO.C10H16O3.C9H14N2.C9H17NO2.C9H14O2.C9H16O2.C9H16O.C9H14O.C8H12N2.C8H11NO.C8H14O.C7H13NO.C7H11NO.C7H13NO.C7H13N.C7H12O.C7H10O.C6H13NO2S.C6H12O2S/c1-13(2,3)12(16)10(9-14)8-11-6-4-5-7-15-11;1-7-13(5,6)8-10(9-14)11(15)12(2,3)4;1-8-7-16-10(14-8)5-9(6-13)11(15)12(2,3)4;1-10(12(2,3)4)11-8-6-5-7-9-11;1-11(2,3)10(14)8(5-12)4-9-6-13-7-15-9;1-8(2)6-9(7-12)10(13)11(3,4)5;1-9(11(2,3)4)10-7-5-6-8-10;1-10(2,3)9(12)7-6-8-11(4)5;1-5-13-9(12)7-6-8(11)10(2,3)4;1-7-10-6-5-8(11-7)9(2,3)4;1-5-8(12)10(6-7-11)9(2,3)4;1-7(10)5-6-8(11)9(2,3)4;1-9(2,3)8(11)6-4-5-7-10;2*1-5-6-7-8(10)9(2,3)4;1-5-7(10-6-9)8(2,3)4;1-8(2,3)7(10)5-4-6-9;1-5-6-7(9)8(2,3)4;2*1-5-6(9)8-7(2,3)4;1-5-6(8-9)7(2,3)4;3*1-5-6(8)7(2,3)4;1-5-10(8,9)7-6(2,3)4;1-5-9(7,8)6(2,3)4/h4-8H,1-3H3;8H,7H2,1-6H3;5,7H,1-4H3;8H,1,5-7,9H2,2-4H3;4,6-7H,1-3H3;6,8H,1-5H3;7H,1,5-6,8H2,2-4H3;6-7H,8H2,1-5H3;6-7H,5H2,1-4H3;5-6H,1-4H3;5,11H,1,6-7H2,2-4H3;5-6H,1-4H3;4,6,10H,5,7H2,1-3H3;6-7H,5H2,1-4H3;5H2,1-4H3;5H,1H2,2-4H3;4-5H,1-3H3;5-6H,1-4H3;5H,1H2,2-4H3,(H,8,9);1H,2-4H3,(H,8,9);5,9H,1H2,2-4H3;5,8H,1H2,2-4H3;5H,1H2,2-4H3;1H,2-4H3;5,7H,1H2,2-4H3;5H,1H2,2-4H3/b2*10-8+;9-5+;;8-4+;9-6+;;2*7-6+;;;6-5+;6-4+;7-6+;;10-7+;5-4-;6-5+;;;2*8-6+;;;;
InChIKeyKMDXZVMJTMECTK-LUYVLCCASA-N
MW4041.90 g/mol
LogP53.06
Rot. Bonds39

About N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one

N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one (PubChem CID 172937154) has the molecular formula C235H376N20O29S3 and a molecular weight of 4041.90 g/mol. Its IUPAC name is N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one.

Molecular Properties

Compound NameN-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one
PubChem CID172937154
Molecular FormulaC235H376N20O29S3
Molecular Weight4041.90 g/mol
Exact Mass4038.77
IUPAC NameN-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one
SMILESC#CC(=O)C(C)(C)C.C#CC(=O)NC(C)(C)C.C/C=C/C(=O)C(C)(C)C.C=C(C1=CCCC1)C(C)(C)C.C=C(C1=CCCCC1)C(C)(C)C.C=C/C(=N\C#N)C(C)(C)C.C=C/C(=N\O)C(C)(C)C.C=CC(=O)C(C)(C)C.C=CC(=O)N(CCO)C(C)(C)C.C=CC(=O)NC(C)(C)C.C=CS(=O)(=O)C(C)(C)C.C=CS(=O)(=O)NC(C)(C)C.CC(=O)/C=C/C(=O)C(C)(C)C.CC(C)(C)C(=O)/C(C#N)=C/c1ccccn1.CC(C)(C)C(=O)/C(C#N)=C/c1cncs1.CC(C)(C)C(=O)/C=C/CCO.CC(C)(C)C(=O)/C=C\C#N.CC(C)/C=C(\C#N)C(=O)C(C)(C)C.CC/C=C/C(=O)C(C)(C)C.CCC#CC(=O)C(C)(C)C.CCC(C)(C)/C=C(\C#N)C(=O)C(C)(C)C.CCOC(=O)/C=C/C(=O)C(C)(C)C.CN(C)C/C=C/C(=O)C(C)(C)C.Cc1coc(/C=C(\C#N)C(=O)C(C)(C)C)n1.Cc1nccc(C(C)(C)C)n1.[H]/N=C(\C=C)C(C)(C)C
InChIInChI=1S/C13H14N2O.C13H21NO.C12H14N2O2.C12H20.C11H12N2OS.C11H17NO.C11H18.C10H19NO.C10H16O3.C9H14N2.C9H17NO2.C9H14O2.C9H16O2.C9H16O.C9H14O.C8H12N2.C8H11NO.C8H14O.C7H13NO.C7H11NO.C7H13NO.C7H13N.C7H12O.C7H10O.C6H13NO2S.C6H12O2S/c1-13(2,3)12(16)10(9-14)8-11-6-4-5-7-15-11;1-7-13(5,6)8-10(9-14)11(15)12(2,3)4;1-8-7-16-10(14-8)5-9(6-13)11(15)12(2,3)4;1-10(12(2,3)4)11-8-6-5-7-9-11;1-11(2,3)10(14)8(5-12)4-9-6-13-7-15-9;1-8(2)6-9(7-12)10(13)11(3,4)5;1-9(11(2,3)4)10-7-5-6-8-10;1-10(2,3)9(12)7-6-8-11(4)5;1-5-13-9(12)7-6-8(11)10(2,3)4;1-7-10-6-5-8(11-7)9(2,3)4;1-5-8(12)10(6-7-11)9(2,3)4;1-7(10)5-6-8(11)9(2,3)4;1-9(2,3)8(11)6-4-5-7-10;2*1-5-6-7-8(10)9(2,3)4;1-5-7(10-6-9)8(2,3)4;1-8(2,3)7(10)5-4-6-9;1-5-6-7(9)8(2,3)4;2*1-5-6(9)8-7(2,3)4;1-5-6(8-9)7(2,3)4;3*1-5-6(8)7(2,3)4;1-5-10(8,9)7-6(2,3)4;1-5-9(7,8)6(2,3)4/h4-8H,1-3H3;8H,7H2,1-6H3;5,7H,1-4H3;8H,1,5-7,9H2,2-4H3;4,6-7H,1-3H3;6,8H,1-5H3;7H,1,5-6,8H2,2-4H3;6-7H,8H2,1-5H3;6-7H,5H2,1-4H3;5-6H,1-4H3;5,11H,1,6-7H2,2-4H3;5-6H,1-4H3;4,6,10H,5,7H2,1-3H3;6-7H,5H2,1-4H3;5H2,1-4H3;5H,1H2,2-4H3;4-5H,1-3H3;5-6H,1-4H3;5H,1H2,2-4H3,(H,8,9);1H,2-4H3,(H,8,9);5,9H,1H2,2-4H3;5,8H,1H2,2-4H3;5H,1H2,2-4H3;1H,2-4H3;5,7H,1H2,2-4H3;5H,1H2,2-4H3/b2*10-8+;9-5+;;8-4+;9-6+;;2*7-6+;;;6-5+;6-4+;7-6+;;10-7+;5-4-;6-5+;;;2*8-6+;;;;
InChIKeyKMDXZVMJTMECTK-LUYVLCCASA-N
XLogP53.06
TPSA814.86 Ų
H-Bond Donors7
H-Bond Acceptors46
Rotatable Bonds39
Heavy Atoms287
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004041.90
LogP ≤ 553.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1046

Analyze N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one with MolForge

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What is the IUPAC name of N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one?
The IUPAC name of N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one (CID 172937154) is N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one.
What is the SMILES notation for N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one?
The canonical SMILES for N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one is C#CC(=O)C(C)(C)C.C#CC(=O)NC(C)(C)C.C/C=C/C(=O)C(C)(C)C.C=C(C1=CCCC1)C(C)(C)C.C=C(C1=CCCCC1)C(C)(C)C.C=C/C(=N\C#N)C(C)(C)C.C=C/C(=N\O)C(C)(C)C.C=CC(=O)C(C)(C)C.C=CC(=O)N(CCO)C(C)(C)C.C=CC(=O)NC(C)(C)C.C=CS(=O)(=O)C(C)(C)C.C=CS(=O)(=O)NC(C)(C)C.CC(=O)/C=C/C(=O)C(C)(C)C.CC(C)(C)C(=O)/C(C#N)=C/c1ccccn1.CC(C)(C)C(=O)/C(C#N)=C/c1cncs1.CC(C)(C)C(=O)/C=C/CCO.CC(C)(C)C(=O)/C=C\C#N.CC(C)/C=C(\C#N)C(=O)C(C)(C)C.CC/C=C/C(=O)C(C)(C)C.CCC#CC(=O)C(C)(C)C.CCC(C)(C)/C=C(\C#N)C(=O)C(C)(C)C.CCOC(=O)/C=C/C(=O)C(C)(C)C.CN(C)C/C=C/C(=O)C(C)(C)C.Cc1coc(/C=C(\C#N)C(=O)C(C)(C)C)n1.Cc1nccc(C(C)(C)C)n1.[H]/N=C(\C=C)C(C)(C)C.
What is the InChIKey of N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one?
The InChIKey is KMDXZVMJTMECTK-LUYVLCCASA-N. The full InChI is InChI=1S/C13H14N2O.C13H21NO.C12H14N2O2.C12H20.C11H12N2OS.C11H17NO.C11H18.C10H19NO.C10H16O3.C9H14N2.C9H17NO2.C9H14O2.C9H16O2.C9H16O.C9H14O.C8H12N2.C8H11NO.C8H14O.C7H13NO.C7H11NO.C7H13NO.C7H13N.C7H12O.C7H10O.C6H13NO2S.C6H12O2S/c1-13(2,3)12(16)10(9-14)8-11-6-4-5-7-15-11;1-7-13(5,6)8-10(9-14)11(15)12(2,3)4;1-8-7-16-10(14-8)5-9(6-13)11(15)12(2,3)4;1-10(12(2,3)4)11-8-6-5-7-9-11;1-11(2,3)10(14)8(5-12)4-9-6-13-7-15-9;1-8(2)6-9(7-12)10(13)11(3,4)5;1-9(11(2,3)4)10-7-5-6-8-10;1-10(2,3)9(12)7-6-8-11(4)5;1-5-13-9(12)7-6-8(11)10(2,3)4;1-7-10-6-5-8(11-7)9(2,3)4;1-5-8(12)10(6-7-11)9(2,3)4;1-7(10)5-6-8(11)9(2,3)4;1-9(2,3)8(11)6-4-5-7-10;2*1-5-6-7-8(10)9(2,3)4;1-5-7(10-6-9)8(2,3)4;1-8(2,3)7(10)5-4-6-9;1-5-6-7(9)8(2,3)4;2*1-5-6(9)8-7(2,3)4;1-5-6(8-9)7(2,3)4;3*1-5-6(8)7(2,3)4;1-5-10(8,9)7-6(2,3)4;1-5-9(7,8)6(2,3)4/h4-8H,1-3H3;8H,7H2,1-6H3;5,7H,1-4H3;8H,1,5-7,9H2,2-4H3;4,6-7H,1-3H3;6,8H,1-5H3;7H,1,5-6,8H2,2-4H3;6-7H,8H2,1-5H3;6-7H,5H2,1-4H3;5-6H,1-4H3;5,11H,1,6-7H2,2-4H3;5-6H,1-4H3;4,6,10H,5,7H2,1-3H3;6-7H,5H2,1-4H3;5H2,1-4H3;5H,1H2,2-4H3;4-5H,1-3H3;5-6H,1-4H3;5H,1H2,2-4H3,(H,8,9);1H,2-4H3,(H,8,9);5,9H,1H2,2-4H3;5,8H,1H2,2-4H3;5H,1H2,2-4H3;1H,2-4H3;5,7H,1H2,2-4H3;5H,1H2,2-4H3/b2*10-8+;9-5+;;8-4+;9-6+;;2*7-6+;;;6-5+;6-4+;7-6+;;10-7+;5-4-;6-5+;;;2*8-6+;;;;.
What are the key properties of N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one?
N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one has a molecular weight of 4041.90 g/mol, XLogP of 53.06, 39 rotatable bonds, 7 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylethenesulfonamide;N-tert-butyl-N-(2-hydroxyethyl)prop-2-enamide;4-tert-butyl-2-methylpyrimidine;N-tert-butylprop-2-enamide;N-tert-butylprop-2-ynamide;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;1-(3,3-dimethylbut-1-en-2-yl)cyclohexene;1-(3,3-dimethylbut-1-en-2-yl)cyclopentene;(E)-6,6-dimethylhept-3-ene-2,5-dione;(E)-2,2-dimethylhept-4-en-3-one;2,2-dimethylhept-4-yn-3-one;(E)-2,2-dimethylhex-4-en-3-one;(2E)-4,4-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)methylidene]-3-oxopentanenitrile;(Z)-5,5-dimethyl-4-oxohex-2-enenitrile;(2E)-4,4-dimethyl-3-oxo-2-(pyridin-2-ylmethylidene)pentanenitrile;(2E)-4,4-dimethyl-3-oxo-2-(1,3-thiazol-5-ylmethylidene)pentanenitrile;4,4-dimethylpent-1-en-3-imine;4,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-ylidenecyanamide;(NE)-N-(4,4-dimethylpent-1-en-3-ylidene)hydroxylamine;4,4-dimethylpent-1-yn-3-one;(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylhex-2-enenitrile;(E)-2-(2,2-dimethylpropanoyl)-4-methylpent-2-enenitrile;2-ethenylsulfonyl-2-methylpropane;ethyl (E)-5,5-dimethyl-4-oxohex-2-enoate;(E)-7-hydroxy-2,2-dimethylhept-4-en-3-one is sourced from PubChem (CID 172937154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).