4-oxo-4-(4-pentylphenyl)butanoic acid

• ChemBase ID: 79440
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: O=C(CCC(=O)c1ccc(cc1)CCCCC)O
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C15H20O3/c1-2-3-4-5-12-6-8-13(9-7-12)14(16)10-11-15(17)18/h6-9H,2-5,10-11H2,1H3,(H,17,18)
• InChIKey: MIHIJXVJKUGJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(4-pentylphenyl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(4-pentylphenyl)butanoic acid
• Synonyms: 4-oxo-4-(4-pentylphenyl)butanoic acid

Database IDs

• CAS Number: 64779-07-3
• MDL Number: MFCD00173763
• PubChem SID: 162044203
• PubChem CID: 2063246

CALCULATED PROPERTIES

• Acid pKa: 4.0949802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2289178
• LogD (pH = 7.4): 0.5453644
• Log P: 3.647452
• Molar Refractivity: 70.7993 cm^3
• Polarizability: 27.384647 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.87

Product Information

• Purity: null%