4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid

C15H16O6 — CID 23344570

IUPAC4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid
SMILESCC1(O)CC(=O)C(C(=O)O)C(c2ccccc2)C1C(=O)O
InChIInChI=1S/C15H16O6/c1-15(21)7-9(16)11(13(17)18)10(12(15)14(19)20)8-5-3-2-4-6-8/h2-6,10-12,21H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQVSHAWUYYFGRPM-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.90
Rot. Bonds3

About 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid

4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid (PubChem CID 23344570) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid
PubChem CID23344570
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid
SMILESCC1(O)CC(=O)C(C(=O)O)C(c2ccccc2)C1C(=O)O
InChIInChI=1S/C15H16O6/c1-15(21)7-9(16)11(13(17)18)10(12(15)14(19)20)8-5-3-2-4-6-8/h2-6,10-12,21H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQVSHAWUYYFGRPM-UHFFFAOYSA-N
XLogP0.90
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid 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 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid (CID 23344570) is 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid is CC1(O)CC(=O)C(C(=O)O)C(c2ccccc2)C1C(=O)O.
What is the InChIKey of 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid?
The InChIKey is QVSHAWUYYFGRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-15(21)7-9(16)11(13(17)18)10(12(15)14(19)20)8-5-3-2-4-6-8/h2-6,10-12,21H,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid?
4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 23344570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).