rel-(1R,2S)-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 816207
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: [C@@H]1([C@H](CCCC1)C(=O)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCCC[C@@H]1C(=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)/t12-,13+/m0/s1
• InChIKey: JHAROMYZTGWTSG-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2S)-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: rel-(1R,2S)-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid
• Synonyms: CIS-2-(4-METHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 107147-13-7

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

Product Information

• Purity: 98%