2-(4-methylcyclohexylidene)acetic acid

• ChemBase ID: 275076
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C(=C\1/CCC(CC1)C)/C(=O)O
• Canonical SMILES: CC1CC/C(=C/C(=O)O)/CC1
• InChI: InChI=1S/C9H14O2/c1-7-2-4-8(5-3-7)6-9(10)11/h6-7H,2-5H2,1H3,(H,10,11)/b8-6-
• InChIKey: GHWHMSBKFOPPFM-VURMDHGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylcyclohexylidene)acetic acid
• IUPAC Traditional name: (4-methylcyclohexylidene)acetic acid
• Synonyms: 2-(4-methylcyclohexylidene)acetic acid

Database IDs

• MDL Number: MFCD00029539
• PubChem SID: 164330986
• PubChem CID: 4169398

CALCULATED PROPERTIES

• Acid pKa: 5.0592923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7452565
• LogD (pH = 7.4): 0.0045053163
• Log P: 2.3199427
• Molar Refractivity: 43.7963 cm^3
• Polarizability: 16.848385 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.991

Product Information

• Purity: 95%