2-(1-methylcyclohexyl)acetic acid

• ChemBase ID: 242886
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(=O)(CC1(C)CCCCC1)O
• Canonical SMILES: OC(=O)CC1(C)CCCCC1
• InChI: InChI=1S/C9H16O2/c1-9(7-8(10)11)5-3-2-4-6-9/h2-7H2,1H3,(H,10,11)
• InChIKey: LTBPRPATSZONGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylcyclohexyl)acetic acid
• IUPAC Traditional name: (1-methylcyclohexyl)acetic acid
• Synonyms: 2-(1-methylcyclohexyl)acetic acid

Database IDs

• MDL Number: MFCD14529334
• PubChem SID: 164298796
• PubChem CID: 13697885

CALCULATED PROPERTIES

• Acid pKa: 4.9966784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7573569
• LogD (pH = 7.4): 0.005095491
• Log P: 2.3788052
• Molar Refractivity: 42.8961 cm^3
• Polarizability: 17.092506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.975

Product Information

• Purity: 95%