5-(4-methylphenyl)cyclohexane-1,3-dione

• ChemBase ID: 81334
• Molecular Formular: C13H14O2
• Molecular Mass: 202.24906
• Monoisotopic Mass: 202.09937969
• SMILES: O=C1CC(c2ccc(cc2)C)CC(=O)C1
• Canonical SMILES: O=C1CC(CC(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C13H14O2/c1-9-2-4-10(5-3-9)11-6-12(14)8-13(15)7-11/h2-5,11H,6-8H2,1H3
• InChIKey: NFJVIBUOAMVFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(4-methylphenyl)cyclohexane-1,3-dione
• Synonyms: 5-(4-methylphenyl)cyclohexane-1,3-dione

Database IDs

• CAS Number: 61888-37-7
• MDL Number: MFCD00111717
• PubChem SID: 162068453
• PubChem CID: 576492

CALCULATED PROPERTIES

• Acid pKa: 3.3807538
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.66850173
• LogD (pH = 7.4): -0.3697466
• Log P: 2.7551553
• Molar Refractivity: 58.6254 cm^3
• Polarizability: 22.554914 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true