(1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 119021
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: [C@@H]1(C(=O)c2ccccc2)[C@H](C(=O)O)CC=CC1
• Canonical SMILES: O=C(c1ccccc1)[C@H]1CC=CC[C@H]1C(=O)O
• InChI: InChI=1S/C14H14O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-7,11-12H,8-9H2,(H,16,17)/t11-,12+/m0/s1
• InChIKey: JJALHZDTTJJYCI-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylic acid
• Synonyms: (1R,6S)-6-benzoylcyclohex-3-enecarboxylic acid

Database IDs

• PubChem SID: 162107301
• PubChem CID: 811534

CALCULATED PROPERTIES

• Acid pKa: 4.2172456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2028407
• LogD (pH = 7.4): -0.51642984
• Log P: 2.5052185
• Molar Refractivity: 65.0195 cm^3
• Polarizability: 24.653429 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true