2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate

C218H413F3N20O17S3 — CID 160644091

IUPAC2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate
SMILESC=C(CCC(C)C)N1CCC(C)CC1.C=C(CCC(C)C)N1CCCCC1.C=C(CCC(C)C)N1CCN(C(C)=O)CC1.C=C(CCC(C)C)N1CCN(C(C)C)CC1.C=C(CCC(C)C)N1CCNCC1.C=C(CCC(C)C)N1CCOCC1.C=C(CCC(C)C)N1CCS(=O)(=O)CC1.C=C(CCC(C)C)N1CCS(=O)CC1.C=C(CCC(C)C)N1CCSCC1.CC.CC(C)C(=O)CCc1ccc(C(F)(F)F)cc1.CC(C)CC(=O)OC(C)C.CC(C)CCC(=O)N1CC(C)NC(C)C1.CC(C)CCC(=O)N1CCCC1.CC(C)CCC(=O)N1CCCCC1(C)C.CC(C)CCC(=O)N1CCCCC1C.CC(C)CCC(=O)N1CCCC[C@H]1C.CC(C)CCC(=O)N1CCNC(=O)C1.CC(C)CCCC(=O)CC(C)C.CCCC(=O)CC(C)C
InChIInChI=1S/C14H28N2.C13H15F3O.C13H24N2O.C13H25NO.C13H25N.C12H24N2O.2C12H23NO.C12H23N.C11H22N2.C11H21NO2S.C11H21NOS.C11H21NO.C11H21NS.C11H22O.C10H18N2O2.C10H19NO.C8H16O2.C8H16O.C2H6/c1-12(2)6-7-14(5)16-10-8-15(9-11-16)13(3)4;1-9(2)12(17)8-5-10-3-6-11(7-4-10)13(14,15)16;1-11(2)5-6-12(3)14-7-9-15(10-8-14)13(4)16;1-11(2)7-8-12(15)14-10-6-5-9-13(14,3)4;1-11(2)5-6-13(4)14-9-7-12(3)8-10-14;1-9(2)5-6-12(15)14-7-10(3)13-11(4)8-14;2*1-10(2)7-8-12(14)13-9-5-4-6-11(13)3;1-11(2)7-8-12(3)13-9-5-4-6-10-13;1-10(2)4-5-11(3)13-8-6-12-7-9-13;1-10(2)4-5-11(3)12-6-8-15(13,14)9-7-12;1-10(2)4-5-11(3)12-6-8-14(13)9-7-12;2*1-10(2)4-5-11(3)12-6-8-13-9-7-12;1-9(2)6-5-7-11(12)8-10(3)4;1-8(2)3-4-10(14)12-6-5-11-9(13)7-12;1-9(2)5-6-10(12)11-7-3-4-8-11;1-6(2)5-8(9)10-7(3)4;1-4-5-8(9)6-7(2)3;1-2/h12-13H,5-11H2,1-4H3;3-4,6-7,9H,5,8H2,1-2H3;11H,3,5-10H2,1-2,4H3;11H,5-10H2,1-4H3;11-12H,4-10H2,1-3H3;9-11,13H,5-8H2,1-4H3;2*10-11H,4-9H2,1-3H3;11H,3-10H2,1-2H3;10,12H,3-9H2,1-2H3;10H,3-9H2,1-2H3;10H,3-9H2,1-2H3;2*10H,3-9H2,1-2H3;9-10H,5-8H2,1-4H3;8H,3-7H2,1-2H3,(H,11,13);9H,3-8H2,1-2H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;1-2H3/t;;;;;;11-;;;;;;;;;;;;;/m......1............./s1
InChIKeyRJOBBTZVNUGWMJ-SGJAUSOCSA-N
MW3740.02 g/mol
LogP48.54
Rot. Bonds72

About 2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate

2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate (PubChem CID 160644091) has the molecular formula C218H413F3N20O17S3 and a molecular weight of 3740.02 g/mol. Its IUPAC name is 2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate.

Molecular Properties

Compound Name2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate
PubChem CID160644091
Molecular FormulaC218H413F3N20O17S3
Molecular Weight3740.02 g/mol
Exact Mass3737.12
IUPAC Name2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate
SMILESC=C(CCC(C)C)N1CCC(C)CC1.C=C(CCC(C)C)N1CCCCC1.C=C(CCC(C)C)N1CCN(C(C)=O)CC1.C=C(CCC(C)C)N1CCN(C(C)C)CC1.C=C(CCC(C)C)N1CCNCC1.C=C(CCC(C)C)N1CCOCC1.C=C(CCC(C)C)N1CCS(=O)(=O)CC1.C=C(CCC(C)C)N1CCS(=O)CC1.C=C(CCC(C)C)N1CCSCC1.CC.CC(C)C(=O)CCc1ccc(C(F)(F)F)cc1.CC(C)CC(=O)OC(C)C.CC(C)CCC(=O)N1CC(C)NC(C)C1.CC(C)CCC(=O)N1CCCC1.CC(C)CCC(=O)N1CCCCC1(C)C.CC(C)CCC(=O)N1CCCCC1C.CC(C)CCC(=O)N1CCCC[C@H]1C.CC(C)CCC(=O)N1CCNC(=O)C1.CC(C)CCCC(=O)CC(C)C.CCCC(=O)CC(C)C
InChIInChI=1S/C14H28N2.C13H15F3O.C13H24N2O.C13H25NO.C13H25N.C12H24N2O.2C12H23NO.C12H23N.C11H22N2.C11H21NO2S.C11H21NOS.C11H21NO.C11H21NS.C11H22O.C10H18N2O2.C10H19NO.C8H16O2.C8H16O.C2H6/c1-12(2)6-7-14(5)16-10-8-15(9-11-16)13(3)4;1-9(2)12(17)8-5-10-3-6-11(7-4-10)13(14,15)16;1-11(2)5-6-12(3)14-7-9-15(10-8-14)13(4)16;1-11(2)7-8-12(15)14-10-6-5-9-13(14,3)4;1-11(2)5-6-13(4)14-9-7-12(3)8-10-14;1-9(2)5-6-12(15)14-7-10(3)13-11(4)8-14;2*1-10(2)7-8-12(14)13-9-5-4-6-11(13)3;1-11(2)7-8-12(3)13-9-5-4-6-10-13;1-10(2)4-5-11(3)13-8-6-12-7-9-13;1-10(2)4-5-11(3)12-6-8-15(13,14)9-7-12;1-10(2)4-5-11(3)12-6-8-14(13)9-7-12;2*1-10(2)4-5-11(3)12-6-8-13-9-7-12;1-9(2)6-5-7-11(12)8-10(3)4;1-8(2)3-4-10(14)12-6-5-11-9(13)7-12;1-9(2)5-6-10(12)11-7-3-4-8-11;1-6(2)5-8(9)10-7(3)4;1-4-5-8(9)6-7(2)3;1-2/h12-13H,5-11H2,1-4H3;3-4,6-7,9H,5,8H2,1-2H3;11H,3,5-10H2,1-2,4H3;11H,5-10H2,1-4H3;11-12H,4-10H2,1-3H3;9-11,13H,5-8H2,1-4H3;2*10-11H,4-9H2,1-3H3;11H,3-10H2,1-2H3;10,12H,3-9H2,1-2H3;10H,3-9H2,1-2H3;10H,3-9H2,1-2H3;2*10H,3-9H2,1-2H3;9-10H,5-8H2,1-4H3;8H,3-7H2,1-2H3,(H,11,13);9H,3-8H2,1-2H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;1-2H3/t;;;;;;11-;;;;;;;;;;;;;/m......1............./s1
InChIKeyRJOBBTZVNUGWMJ-SGJAUSOCSA-N
XLogP48.54
TPSA365.68 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds72
Heavy Atoms261
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003740.02
LogP ≤ 548.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Analyze 2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate?
The IUPAC name of 2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate (CID 160644091) is 2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate.
What is the SMILES notation for 2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate?
The canonical SMILES for 2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate is C=C(CCC(C)C)N1CCC(C)CC1.C=C(CCC(C)C)N1CCCCC1.C=C(CCC(C)C)N1CCN(C(C)=O)CC1.C=C(CCC(C)C)N1CCN(C(C)C)CC1.C=C(CCC(C)C)N1CCNCC1.C=C(CCC(C)C)N1CCOCC1.C=C(CCC(C)C)N1CCS(=O)(=O)CC1.C=C(CCC(C)C)N1CCS(=O)CC1.C=C(CCC(C)C)N1CCSCC1.CC.CC(C)C(=O)CCc1ccc(C(F)(F)F)cc1.CC(C)CC(=O)OC(C)C.CC(C)CCC(=O)N1CC(C)NC(C)C1.CC(C)CCC(=O)N1CCCC1.CC(C)CCC(=O)N1CCCCC1(C)C.CC(C)CCC(=O)N1CCCCC1C.CC(C)CCC(=O)N1CCCC[C@H]1C.CC(C)CCC(=O)N1CCNC(=O)C1.CC(C)CCCC(=O)CC(C)C.CCCC(=O)CC(C)C.
What is the InChIKey of 2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate?
The InChIKey is RJOBBTZVNUGWMJ-SGJAUSOCSA-N. The full InChI is InChI=1S/C14H28N2.C13H15F3O.C13H24N2O.C13H25NO.C13H25N.C12H24N2O.2C12H23NO.C12H23N.C11H22N2.C11H21NO2S.C11H21NOS.C11H21NO.C11H21NS.C11H22O.C10H18N2O2.C10H19NO.C8H16O2.C8H16O.C2H6/c1-12(2)6-7-14(5)16-10-8-15(9-11-16)13(3)4;1-9(2)12(17)8-5-10-3-6-11(7-4-10)13(14,15)16;1-11(2)5-6-12(3)14-7-9-15(10-8-14)13(4)16;1-11(2)7-8-12(15)14-10-6-5-9-13(14,3)4;1-11(2)5-6-13(4)14-9-7-12(3)8-10-14;1-9(2)5-6-12(15)14-7-10(3)13-11(4)8-14;2*1-10(2)7-8-12(14)13-9-5-4-6-11(13)3;1-11(2)7-8-12(3)13-9-5-4-6-10-13;1-10(2)4-5-11(3)13-8-6-12-7-9-13;1-10(2)4-5-11(3)12-6-8-15(13,14)9-7-12;1-10(2)4-5-11(3)12-6-8-14(13)9-7-12;2*1-10(2)4-5-11(3)12-6-8-13-9-7-12;1-9(2)6-5-7-11(12)8-10(3)4;1-8(2)3-4-10(14)12-6-5-11-9(13)7-12;1-9(2)5-6-10(12)11-7-3-4-8-11;1-6(2)5-8(9)10-7(3)4;1-4-5-8(9)6-7(2)3;1-2/h12-13H,5-11H2,1-4H3;3-4,6-7,9H,5,8H2,1-2H3;11H,3,5-10H2,1-2,4H3;11H,5-10H2,1-4H3;11-12H,4-10H2,1-3H3;9-11,13H,5-8H2,1-4H3;2*10-11H,4-9H2,1-3H3;11H,3-10H2,1-2H3;10,12H,3-9H2,1-2H3;10H,3-9H2,1-2H3;10H,3-9H2,1-2H3;2*10H,3-9H2,1-2H3;9-10H,5-8H2,1-4H3;8H,3-7H2,1-2H3,(H,11,13);9H,3-8H2,1-2H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;1-2H3/t;;;;;;11-;;;;;;;;;;;;;/m......1............./s1.
What are the key properties of 2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate?
2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate has a molecular weight of 3740.02 g/mol, XLogP of 48.54, 72 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethylnonan-4-one;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(2,2-dimethylpiperidin-1-yl)-4-methylpentan-1-one;ethane;2-methylheptan-4-one;4-(5-methylhex-1-en-2-yl)morpholine;1-(5-methylhex-1-en-2-yl)piperazine;1-[4-(5-methylhex-1-en-2-yl)piperazin-1-yl]ethanone;1-(5-methylhex-1-en-2-yl)piperidine;1-(5-methylhex-1-en-2-yl)-4-propan-2-ylpiperazine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1,1-dioxide;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;4-(5-methylhex-1-en-2-yl)thiomorpholine;4-methyl-1-(5-methylhex-1-en-2-yl)piperidine;4-methyl-1-(2-methylpiperidin-1-yl)pentan-1-one;4-methyl-1-[(2R)-2-methylpiperidin-1-yl]pentan-1-one;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;4-methyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one;propan-2-yl 3-methylbutanoate is sourced from PubChem (CID 160644091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).