2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one

C32H47NO4 — CID 168899782

IUPAC2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one
SMILESCCCC(=O)CCC(C)/C(C)=C\O.CCCC(=O)c1ccc(CC(=O)NC2=CCCC=C2C)cc1CC
InChIInChI=1S/C21H27NO2.C11H20O2/c1-4-8-20(23)18-12-11-16(13-17(18)5-2)14-21(24)22-19-10-7-6-9-15(19)3;1-4-5-11(13)7-6-9(2)10(3)8-12/h9-13H,4-8,14H2,1-3H3,(H,22,24);8-9,12H,4-7H2,1-3H3/b;10-8-
InChIKeyGJDRTJFEYAXLLX-XGIROAJVSA-N
MW509.73 g/mol
LogP7.75
Rot. Bonds13

About 2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one

2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one (PubChem CID 168899782) has the molecular formula C32H47NO4 and a molecular weight of 509.73 g/mol. Its IUPAC name is 2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one.

Molecular Properties

Compound Name2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one
PubChem CID168899782
Molecular FormulaC32H47NO4
Molecular Weight509.73 g/mol
Exact Mass509.35
IUPAC Name2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one
SMILESCCCC(=O)CCC(C)/C(C)=C\O.CCCC(=O)c1ccc(CC(=O)NC2=CCCC=C2C)cc1CC
InChIInChI=1S/C21H27NO2.C11H20O2/c1-4-8-20(23)18-12-11-16(13-17(18)5-2)14-21(24)22-19-10-7-6-9-15(19)3;1-4-5-11(13)7-6-9(2)10(3)8-12/h9-13H,4-8,14H2,1-3H3,(H,22,24);8-9,12H,4-7H2,1-3H3/b;10-8-
InChIKeyGJDRTJFEYAXLLX-XGIROAJVSA-N
XLogP7.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.73
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-[(4E,6E,8E)-1-amino-3-ethyl-9-hydroxy-6-(trifluoromethyl)nona-4,6,8-trien-4-yl]-3,4-dimethylbenzamide
CID 143881932
(Z)-but-2-ene;1-cyclobutylpropan-1-one;ethane;1-(2-fluoro-4,6-dimethylphenyl)propan-1-one;N-[(2E,4E,6Z)-3-[(Z)-2-hydroxyethenyl]-7-methyl-4-[(Z)-pent-2-en-2-yl]deca-2,4,6-trien-2-yl]-2-methylbutanamide;1-propoxypentane;1,1,1-trifluoroethane
CID 153577613
5-(Cyclopropylmethyl)-4-(3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl)-3-isopropyl-6-methylpyridin-2(1H)-one
CID 44611467
6-[(E)-1-(4-acetylphenyl)-2-cyclopentylethenyl]-3-methyl-1H-pyridin-2-one
CID 58452269
4-methyl-N-[1-[6-[1-[[4-methyl-2,6-di(propan-2-yl)benzoyl]amino]ethylidene]-3H-pyridin-2-ylidene]ethyl]-2,6-di(propan-2-yl)benzamide
CID 69933529
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,4-dimethylbenzamide
CID 89141377
N-[1-(3-ethyl-2,5,6-trimethyl-4-pentan-3-ylphenyl)-2-methylpent-1-enyl]-2-methylbenzamide
CID 91135398
rac-Ketoprofen Tris Base Amide
CID 118105324
(S)-2-(3-Benzoylphenyl)-N-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)propanamide
CID 118105349
(R)-2-(3-Benzoylphenyl)-N-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)propanamide
CID 118105402
N-[(2E,4E)-4-hydroxyhepta-2,4,6-trien-3-yl]-3,4-dimethylbenzamide
CID 132037160
(Z)-3-(2-cyclobutyl-6-ethylphenyl)-N-[(3Z,5E)-5-formylhepta-1,3,5-trien-2-yl]-2-(2-methylphenyl)prop-2-enamide
CID 132193735

Frequently Asked Questions

What is the IUPAC name of 2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one?
The IUPAC name of 2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one (CID 168899782) is 2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one.
What is the SMILES notation for 2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one?
The canonical SMILES for 2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one is CCCC(=O)CCC(C)/C(C)=C\O.CCCC(=O)c1ccc(CC(=O)NC2=CCCC=C2C)cc1CC.
What is the InChIKey of 2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one?
The InChIKey is GJDRTJFEYAXLLX-XGIROAJVSA-N. The full InChI is InChI=1S/C21H27NO2.C11H20O2/c1-4-8-20(23)18-12-11-16(13-17(18)5-2)14-21(24)22-19-10-7-6-9-15(19)3;1-4-5-11(13)7-6-9(2)10(3)8-12/h9-13H,4-8,14H2,1-3H3,(H,22,24);8-9,12H,4-7H2,1-3H3/b;10-8-.
What are the key properties of 2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one?
2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one has a molecular weight of 509.73 g/mol, XLogP of 7.75, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one is sourced from PubChem (CID 168899782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).