1-(4-methylphenyl)-4-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 811748
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: C1(CCC(=O)CC1)(C(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1(CCC(=O)CC1)c1ccc(cc1)C
• InChI: InChI=1S/C14H16O3/c1-10-2-4-11(5-3-10)14(13(16)17)8-6-12(15)7-9-14/h2-5H,6-9H2,1H3,(H,16,17)
• InChIKey: IGJQKWIMCAZJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-methylphenyl)-4-oxocyclohexane-1-carboxylic acid
• Synonyms: 1-(4-METHYLPHENYL)-4-OXOCYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 887978-52-1

CALCULATED PROPERTIES

• Acid pKa: 4.3959055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7788163
• LogD (pH = 7.4): 0.023023093
• Log P: 2.9141784
• Molar Refractivity: 64.1245 cm^3
• Polarizability: 24.838207 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%