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

• ChemBase ID: 186345
• Molecular Formular: C14H16O2
• Molecular Mass: 216.27564
• Monoisotopic Mass: 216.11502975
• SMILES: C(=O)([C@@H]1[C@@H](Cc2ccccc2)CC=CC1)O
• Canonical SMILES: OC(=O)[C@H]1CC=CC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C14H16O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2,(H,15,16)/t12-,13+/m1/s1
• InChIKey: SLIBOSUXKGDWRP-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242255
• PubChem CID: 824008

CALCULATED PROPERTIES

• Acid pKa: 4.752941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5757568
• LogD (pH = 7.4): 0.79908967
• Log P: 3.3936267
• Molar Refractivity: 64.2071 cm^3
• Polarizability: 24.601685 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Trans Isomer
• Classification: Derivatives & analogs of Natural Compounds