1-(4-cyclohexylphenyl)octan-1-one

C20H30O — CID 63491113

IUPAC1-(4-cyclohexylphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H30O/c1-2-3-4-5-9-12-20(21)19-15-13-18(14-16-19)17-10-7-6-8-11-17/h13-17H,2-12H2,1H3
InChIKeyKRMABTNQRFZBKC-UHFFFAOYSA-N
MW286.46 g/mol
LogP6.28
Rot. Bonds8

About 1-(4-cyclohexylphenyl)octan-1-one

1-(4-cyclohexylphenyl)octan-1-one (PubChem CID 63491113) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)octan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)octan-1-one
PubChem CID63491113
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name1-(4-cyclohexylphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H30O/c1-2-3-4-5-9-12-20(21)19-15-13-18(14-16-19)17-10-7-6-8-11-17/h13-17H,2-12H2,1H3
InChIKeyKRMABTNQRFZBKC-UHFFFAOYSA-N
XLogP6.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-cyclohexylphenyl)octan-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

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)octan-1-one?
The IUPAC name of 1-(4-cyclohexylphenyl)octan-1-one (CID 63491113) is 1-(4-cyclohexylphenyl)octan-1-one.
What is the SMILES notation for 1-(4-cyclohexylphenyl)octan-1-one?
The canonical SMILES for 1-(4-cyclohexylphenyl)octan-1-one is CCCCCCCC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-(4-cyclohexylphenyl)octan-1-one?
The InChIKey is KRMABTNQRFZBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O/c1-2-3-4-5-9-12-20(21)19-15-13-18(14-16-19)17-10-7-6-8-11-17/h13-17H,2-12H2,1H3.
What are the key properties of 1-(4-cyclohexylphenyl)octan-1-one?
1-(4-cyclohexylphenyl)octan-1-one has a molecular weight of 286.46 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)octan-1-one is sourced from PubChem (CID 63491113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).