2-cyclohexyl-2-methylpropanoic acid

• ChemBase ID: 286438
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C(C(=O)O)(C1CCCCC1)(C)C
• Canonical SMILES: OC(=O)C(C1CCCCC1)(C)C
• InChI: InChI=1S/C10H18O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,11,12)
• InChIKey: LQTWWEVXGRFIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-2-methylpropanoic acid
• IUPAC Traditional name: 2-cyclohexyl-2-methylpropanoic acid
• Synonyms: 2-cyclohexyl-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD19301319
• PubChem SID: 180671969
• PubChem CID: 177742

CALCULATED PROPERTIES

• Acid pKa: 4.960823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5287895
• LogD (pH = 7.4): 0.77092236
• Log P: 3.1777585
• Molar Refractivity: 47.4965 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: 64 - 66°C
• Hydrophobicity(logP): 3.164

Product Information

• Purity: 95%