4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid

• ChemBase ID: 257697
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C(=O)(c1ccc(cc1)CC(C)C)CCC(=O)O
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)CCC(=O)O)C
• InChI: InChI=1S/C14H18O3/c1-10(2)9-11-3-5-12(6-4-11)13(15)7-8-14(16)17/h3-6,10H,7-9H2,1-2H3,(H,16,17)
• InChIKey: VTSCHNAWJCRJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
• Synonyms: 4-(4-isobutylphenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD09803960
• PubChem SID: 164313607
• PubChem CID: 155954

CALCULATED PROPERTIES

• Acid pKa: 4.0931134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6250172
• LogD (pH = 7.4): -0.057921488
• Log P: 3.0453339
• Molar Refractivity: 66.1459 cm^3
• Polarizability: 25.544338 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.211

Product Information

• Purity: 95%