4-methylcyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 235826
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C(=O)(C1CC=C(CC1)C)O
• Canonical SMILES: CC1=CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H12O2/c1-6-2-4-7(5-3-6)8(9)10/h2,7H,3-5H2,1H3,(H,9,10)
• InChIKey: OYOQOLNBTPTFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylcyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 4-methylcyclohex-3-ene-1-carboxylic acid
• Synonyms: 4-methylcyclohex-3-ene-1-carboxylic acid

Database IDs

• MDL Number: MFCD02238356
• PubChem SID: 164291736
• PubChem CID: 20350

CALCULATED PROPERTIES

• Acid pKa: 4.8092895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.000946
• LogD (pH = 7.4): -0.77289623
• Log P: 1.7715961
• Molar Refractivity: 39.2445 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

• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%