2-(4-cyclohexylphenyl)butanoic acid

• ChemBase ID: 44789
• Molecular Formular: C16H22O2
• Molecular Mass: 246.34468
• Monoisotopic Mass: 246.16197994
• SMILES: C(=O)(C(c1ccc(cc1)C1CCCCC1)CC)O
• Canonical SMILES: CCC(c1ccc(cc1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C16H22O2/c1-2-15(16(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12,15H,2-7H2,1H3,(H,17,18)
• InChIKey: YNSJAZMOLOFJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclohexylphenyl)butanoic acid
• IUPAC Traditional name: 2-(4-cyclohexylphenyl)butanoic acid
• Synonyms: 2-(4-Cyclohexylphenyl)butanoic acid

Database IDs

• CAS Number: 41641-69-4
• MDL Number: MFCD09865032
• PubChem SID: 162049552
• PubChem CID: 20376546

CALCULATED PROPERTIES

• Acid pKa: 4.6770496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.830618
• LogD (pH = 7.4): 2.0527732
• Log P: 4.713538
• Molar Refractivity: 72.7327 cm^3
• Polarizability: 28.445986 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%