5-phenylcyclohexane-1,3-dione

C12H12O2 — CID 568962

IUPAC5-phenylcyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyUPPYKNLSSLIIAZ-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.09
Rot. Bonds1

About 5-phenylcyclohexane-1,3-dione

5-phenylcyclohexane-1,3-dione (PubChem CID 568962) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-phenylcyclohexane-1,3-dione
PubChem CID568962
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name5-phenylcyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyUPPYKNLSSLIIAZ-UHFFFAOYSA-N
XLogP2.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-phenylcyclohexane-1,3-dione 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 5-phenylcyclohexane-1,3-dione?
The IUPAC name of 5-phenylcyclohexane-1,3-dione (CID 568962) is 5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 5-phenylcyclohexane-1,3-dione is O=C1CC(=O)CC(c2ccccc2)C1.
What is the InChIKey of 5-phenylcyclohexane-1,3-dione?
The InChIKey is UPPYKNLSSLIIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 5-phenylcyclohexane-1,3-dione?
5-phenylcyclohexane-1,3-dione has a molecular weight of 188.23 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 568962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).