4-(4-butylphenyl)-4-oxobutanoic acid

• ChemBase ID: 261192
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C(=O)(c1ccc(cc1)CCCC)CCC(=O)O
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C14H18O3/c1-2-3-4-11-5-7-12(8-6-11)13(15)9-10-14(16)17/h5-8H,2-4,9-10H2,1H3,(H,16,17)
• InChIKey: CQXSYJVVDLNUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-butylphenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-butylphenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00173764
• PubChem SID: 164317102
• PubChem CID: 2801475

CALCULATED PROPERTIES

• Acid pKa: 4.094987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7843554
• LogD (pH = 7.4): 0.10079978
• Log P: 3.2028835
• Molar Refractivity: 66.1983 cm^3
• Polarizability: 25.544485 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.341

Product Information

• Purity: 95%