2-(4,4-dimethylcyclohexyl)acetic acid

• ChemBase ID: 242250
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C(=O)(CC1CCC(CC1)(C)C)O
• Canonical SMILES: OC(=O)CC1CCC(CC1)(C)C
• InChI: InChI=1S/C10H18O2/c1-10(2)5-3-8(4-6-10)7-9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
• InChIKey: HIQKOCLKQSNITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20319688
• PubChem SID: 164298160
• PubChem CID: 64417213

CALCULATED PROPERTIES

• Acid pKa: 5.050293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0845222
• LogD (pH = 7.4): 0.34198073
• Log P: 2.6658242
• Molar Refractivity: 47.4447 cm^3
• Polarizability: 18.930742 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 3.494

Product Information

• Purity: 95%