2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one

C16H27NO2 — CID 7169199

IUPAC2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one
SMILESCCCC/N=C1\CC(C)(C)CC(=O)C1C(=O)CCC
InChIInChI=1S/C16H27NO2/c1-5-7-9-17-12-10-16(3,4)11-14(19)15(12)13(18)8-6-2/h15H,5-11H2,1-4H3/b17-12+
InChIKeyJGVJUCFSYIBFRE-SFQUDFHCSA-N
MW265.40 g/mol
LogP3.60
Rot. Bonds6

About 2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one

2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one (PubChem CID 7169199) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one
PubChem CID7169199
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one
SMILESCCCC/N=C1\CC(C)(C)CC(=O)C1C(=O)CCC
InChIInChI=1S/C16H27NO2/c1-5-7-9-17-12-10-16(3,4)11-14(19)15(12)13(18)8-6-2/h15H,5-11H2,1-4H3/b17-12+
InChIKeyJGVJUCFSYIBFRE-SFQUDFHCSA-N
XLogP3.60
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

2-(Azacyclotridec-1-EN-2-YL)-1-cyclohexanone
CID 4096510
2,6,6-Trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione
CID 90667889
3,3-Dimethyl-5-propyliminocyclohexan-1-one
CID 7309587
5,5-Dimethyl-3-methylimino-2-pentanoylcyclohexan-1-one
CID 28469096
5,5-Dimethyl-2-pentanoyl-3-propan-2-yliminocyclohexan-1-one
CID 28469101
5-Ethylimino-3,3-dimethylcyclohexan-1-one
CID 7157416
2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 7305867
3-(2,3,4,5-Tetrahydropyridin-6-yl)spiro[5.5]undecane-2,4-dione
CID 53648228
2-(4-Ethyl-2,3,4,5-tetrahydropyridin-6-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 53681879
2-(2,4-Dimethyl-2,3,4,5-tetrahydropyridin-6-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 53683448
5,5-dimethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohexane-1,3-dione
CID 53702408
5-Propan-2-yl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 53717461

Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one (CID 7169199) is 2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one is CCCC/N=C1\CC(C)(C)CC(=O)C1C(=O)CCC.
What is the InChIKey of 2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one?
The InChIKey is JGVJUCFSYIBFRE-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-7-9-17-12-10-16(3,4)11-14(19)15(12)13(18)8-6-2/h15H,5-11H2,1-4H3/b17-12+.
What are the key properties of 2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one?
2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one has a molecular weight of 265.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 7169199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).