2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 56114
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: c1(ccc(cc1)C(=O)C1C(C(=O)O)CCCC1)C
• Canonical SMILES: OC(=O)C1CCCCC1C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H18O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h6-9,12-13H,2-5H2,1H3,(H,17,18)
• InChIKey: JHAROMYZTGWTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-(4-Methylbenzoyl)cyclohexanecarboxylic acid

Database IDs

• CAS Number: 107147-13-7
• MDL Number: MFCD07775667
• PubChem SID: 162060877
• PubChem CID: 2759788

CALCULATED PROPERTIES

• Acid pKa: 4.3680425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.219417
• LogD (pH = 7.4): 0.46813136
• Log P: 3.3805614
• Molar Refractivity: 68.9441 cm^3
• Polarizability: 26.659508 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false