4-(2,5-dimethylphenyl)-4-oxobutanoic acid

• ChemBase ID: 230970
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(C(=O)CCC(=O)O)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1C(=O)CCC(=O)O)C
• InChI: InChI=1S/C12H14O3/c1-8-3-4-9(2)10(7-8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
• InChIKey: XWTZKGVORJIFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,5-dimethylphenyl)-4-oxobutanoic acid
• Synonyms: 4-(2,5-Dimethyl-phenyl)-4-oxo-butyric acid

Database IDs

• CAS Number: 5394-59-2
• MDL Number: MFCD00020537
• PubChem SID: 164286880
• PubChem CID: 220095

CALCULATED PROPERTIES

• Acid pKa: 4.3853345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2374679
• LogD (pH = 7.4): -0.5166659
• Log P: 2.3825989
• Molar Refractivity: 57.4365 cm^3
• Polarizability: 21.792873 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.253

Product Information

• Purity: 95%