(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate

C84H155ClN6O13S2 — CID 159157514

IUPAC(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate
SMILESC#CS(=O)C(C)(C)C.C/C=C/C(=O)OC(C)(C)C(C)(C)C.C=CC(=O)NC(C)(C)C.C=CC(=O)OC(C)(C)C(C)(C)C.C=CS(=O)C(C)(C)C.CC(C)C(=O)CC#N.CC(C)C(=O)CCl.CN(C)C/C=C/C(=O)C(C)(C)C.CN(C)C/C=C/C(=O)NC(C)(C)C.CN(C)C/C=C/C(=O)OC(C)(C)C(C)(C)C
InChIInChI=1S/C13H25NO2.C11H20O2.C10H20N2O.C10H19NO.C10H18O2.C7H13NO.C6H9NO.C6H12OS.C6H10OS.C5H9ClO/c1-12(2,3)13(4,5)16-11(15)9-8-10-14(6)7;1-7-8-9(12)13-11(5,6)10(2,3)4;1-10(2,3)11-9(13)7-6-8-12(4)5;1-10(2,3)9(12)7-6-8-11(4)5;1-7-8(11)12-10(5,6)9(2,3)4;1-5-6(9)8-7(2,3)4;1-5(2)6(8)3-4-7;2*1-5-8(7)6(2,3)4;1-4(2)5(7)3-6/h8-9H,10H2,1-7H3;7-8H,1-6H3;6-7H,8H2,1-5H3,(H,11,13);6-7H,8H2,1-5H3;7H,1H2,2-6H3;5H,1H2,2-4H3,(H,8,9);5H,3H2,1-2H3;5H,1H2,2-4H3;1H,2-4H3;4H,3H2,1-2H3/b9-8+;8-7+;2*7-6+;;;;;;
InChIKeyKKBQZMNUIOZXMG-OEJGSPQTSA-N
MW1556.78 g/mol
LogP17.15
Rot. Bonds20

About (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate

(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate (PubChem CID 159157514) has the molecular formula C84H155ClN6O13S2 and a molecular weight of 1556.78 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate
PubChem CID159157514
Molecular FormulaC84H155ClN6O13S2
Molecular Weight1556.78 g/mol
Exact Mass1555.08
IUPAC Name(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate
SMILESC#CS(=O)C(C)(C)C.C/C=C/C(=O)OC(C)(C)C(C)(C)C.C=CC(=O)NC(C)(C)C.C=CC(=O)OC(C)(C)C(C)(C)C.C=CS(=O)C(C)(C)C.CC(C)C(=O)CC#N.CC(C)C(=O)CCl.CN(C)C/C=C/C(=O)C(C)(C)C.CN(C)C/C=C/C(=O)NC(C)(C)C.CN(C)C/C=C/C(=O)OC(C)(C)C(C)(C)C
InChIInChI=1S/C13H25NO2.C11H20O2.C10H20N2O.C10H19NO.C10H18O2.C7H13NO.C6H9NO.C6H12OS.C6H10OS.C5H9ClO/c1-12(2,3)13(4,5)16-11(15)9-8-10-14(6)7;1-7-8-9(12)13-11(5,6)10(2,3)4;1-10(2,3)11-9(13)7-6-8-12(4)5;1-10(2,3)9(12)7-6-8-11(4)5;1-7-8(11)12-10(5,6)9(2,3)4;1-5-6(9)8-7(2,3)4;1-5(2)6(8)3-4-7;2*1-5-8(7)6(2,3)4;1-4(2)5(7)3-6/h8-9H,10H2,1-7H3;7-8H,1-6H3;6-7H,8H2,1-5H3,(H,11,13);6-7H,8H2,1-5H3;7H,1H2,2-6H3;5H,1H2,2-4H3,(H,8,9);5H,3H2,1-2H3;5H,1H2,2-4H3;1H,2-4H3;4H,3H2,1-2H3/b9-8+;8-7+;2*7-6+;;;;;;
InChIKeyKKBQZMNUIOZXMG-OEJGSPQTSA-N
XLogP17.15
TPSA255.96 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001556.78
LogP ≤ 517.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate with MolForge

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Related Compounds

N-tert-butyl-2-chloroacetamide;(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;4,4-dimethylpent-1-en-3-one
CID 162028557
1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate
CID 158132031
2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 126513951
(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;7,7-dimethyloct-1-en-3-one;N-(3,3-dimethyl-2-oxobutyl)-N-methylprop-2-enamide;2,4-dimethylpent-1-en-3-one;4,4-dimethylpent-1-en-3-one;N-(2,2-dimethylpropyl)-N-methylprop-2-enamide;N-(2,2-dimethylpropyl)prop-2-enamide;2,6,6-trimethylhept-2-en-4-one;2,7,7-trimethyloct-2-en-4-one
CID 162163372
(4-cyano-3-oxobutan-2-yl) prop-2-enoate
CID 18702754
N-tert-butylprop-2-enamide;sulfane
CID 158648389
N-tert-butyl-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide
CID 123993232
(E)-5-(dimethylamino)pent-3-en-2-one;2,2-dimethylpentan-3-one;4,4-dimethylpent-1-en-3-one
CID 157357622
(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one
CID 161106625
propan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 143826764
(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide
CID 163774916
(E)-N-tert-butyl-5,5-dimethylhex-2-enamide
CID 58901417

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate?
The IUPAC name of (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate (CID 159157514) is (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate.
What is the SMILES notation for (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate?
The canonical SMILES for (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate is C#CS(=O)C(C)(C)C.C/C=C/C(=O)OC(C)(C)C(C)(C)C.C=CC(=O)NC(C)(C)C.C=CC(=O)OC(C)(C)C(C)(C)C.C=CS(=O)C(C)(C)C.CC(C)C(=O)CC#N.CC(C)C(=O)CCl.CN(C)C/C=C/C(=O)C(C)(C)C.CN(C)C/C=C/C(=O)NC(C)(C)C.CN(C)C/C=C/C(=O)OC(C)(C)C(C)(C)C.
What is the InChIKey of (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate?
The InChIKey is KKBQZMNUIOZXMG-OEJGSPQTSA-N. The full InChI is InChI=1S/C13H25NO2.C11H20O2.C10H20N2O.C10H19NO.C10H18O2.C7H13NO.C6H9NO.C6H12OS.C6H10OS.C5H9ClO/c1-12(2,3)13(4,5)16-11(15)9-8-10-14(6)7;1-7-8-9(12)13-11(5,6)10(2,3)4;1-10(2,3)11-9(13)7-6-8-12(4)5;1-10(2,3)9(12)7-6-8-11(4)5;1-7-8(11)12-10(5,6)9(2,3)4;1-5-6(9)8-7(2,3)4;1-5(2)6(8)3-4-7;2*1-5-8(7)6(2,3)4;1-4(2)5(7)3-6/h8-9H,10H2,1-7H3;7-8H,1-6H3;6-7H,8H2,1-5H3,(H,11,13);6-7H,8H2,1-5H3;7H,1H2,2-6H3;5H,1H2,2-4H3,(H,8,9);5H,3H2,1-2H3;5H,1H2,2-4H3;1H,2-4H3;4H,3H2,1-2H3/b9-8+;8-7+;2*7-6+;;;;;;.
What are the key properties of (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate?
(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate has a molecular weight of 1556.78 g/mol, XLogP of 17.15, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-chloro-3-methylbutan-2-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;2-ethenylsulfinyl-2-methylpropane;2-ethynylsulfinyl-2-methylpropane;4-methyl-3-oxopentanenitrile;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate is sourced from PubChem (CID 159157514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).