2-cyclohexylcyclopropane-1-carboxylic acid

• ChemBase ID: 279338
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C1(C(C1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1C1CCCCC1
• InChI: InChI=1S/C10H16O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h7-9H,1-6H2,(H,11,12)
• InChIKey: OMTOEUCUCXPIED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-cyclohexylcyclopropane-1-carboxylic acid
• Synonyms: 2-cyclohexylcyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16706706
• PubChem SID: 164335248
• PubChem CID: 13557214

CALCULATED PROPERTIES

• Acid pKa: 4.797342
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6644573
• LogD (pH = 7.4): -0.11012331
• Log P: 2.4450374
• Molar Refractivity: 45.7419 cm^3
• Polarizability: 18.20762 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 2.94

Product Information

• Purity: 95%