2-cyclohexylideneacetic acid

• ChemBase ID: 262251
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C(=C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C=C1CCCCC1
• InChI: InChI=1S/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h6H,1-5H2,(H,9,10)
• InChIKey: UKYISVNNIPKTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylideneacetic acid
• IUPAC Traditional name: cyclohexylideneacetic acid
• Synonyms: 2-cyclohexylideneacetic acid

Database IDs

• MDL Number: MFCD01815140
• PubChem SID: 164318161
• PubChem CID: 96206

CALCULATED PROPERTIES

• Acid pKa: 4.9901505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4065042
• LogD (pH = 7.4): -0.34683084
• Log P: 2.0329237
• Molar Refractivity: 39.2477 cm^3
• Polarizability: 15.010765 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.472

Product Information

• Purity: 95%