3-cyclohexylbutanoic acid

• ChemBase ID: 267255
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C(=O)(CC(C1CCCCC1)C)O
• Canonical SMILES: CC(C1CCCCC1)CC(=O)O
• InChI: InChI=1S/C10H18O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,11,12)
• InChIKey: CDPQZLVBRUMMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexylbutanoic acid
• IUPAC Traditional name: 3-cyclohexylbutanoic acid
• Synonyms: 3-cyclohexylbutanoic acid

Database IDs

• MDL Number: MFCD12065552
• PubChem SID: 164323165
• PubChem CID: 2753328

CALCULATED PROPERTIES

• Acid pKa: 5.0502925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2290432
• LogD (pH = 7.4): 0.48650154
• Log P: 2.8103456
• Molar Refractivity: 47.5706 cm^3
• Polarizability: 18.930742 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.384

Product Information

• Purity: 95%