2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one

C20H30O2 — CID 141053007

IUPAC2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one
SMILESCC(C)(CO)CCCCC1CCCC(c2ccccc2)C1=O
InChIInChI=1S/C20H30O2/c1-20(2,15-21)14-7-6-11-17-12-8-13-18(19(17)22)16-9-4-3-5-10-16/h3-5,9-10,17-18,21H,6-8,11-15H2,1-2H3
InChIKeyCSFYDISIWQXZAN-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.72
Rot. Bonds7

About 2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one

2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one (PubChem CID 141053007) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one
PubChem CID141053007
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one
SMILESCC(C)(CO)CCCCC1CCCC(c2ccccc2)C1=O
InChIInChI=1S/C20H30O2/c1-20(2,15-21)14-7-6-11-17-12-8-13-18(19(17)22)16-9-4-3-5-10-16/h3-5,9-10,17-18,21H,6-8,11-15H2,1-2H3
InChIKeyCSFYDISIWQXZAN-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-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 2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one?
The IUPAC name of 2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one (CID 141053007) is 2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one.
What is the SMILES notation for 2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one?
The canonical SMILES for 2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one is CC(C)(CO)CCCCC1CCCC(c2ccccc2)C1=O.
What is the InChIKey of 2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one?
The InChIKey is CSFYDISIWQXZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-20(2,15-21)14-7-6-11-17-12-8-13-18(19(17)22)16-9-4-3-5-10-16/h3-5,9-10,17-18,21H,6-8,11-15H2,1-2H3.
What are the key properties of 2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one?
2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one has a molecular weight of 302.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-5,5-dimethylhexyl)-6-phenylcyclohexan-1-one is sourced from PubChem (CID 141053007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).