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

• ChemBase ID: 17708
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(c(cc(cc1)C)C)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C12H14O3/c1-8-3-4-10(9(2)7-8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
• InChIKey: JYLUOTCHTVZCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00020536
• PubChem SID: 160981015
• PubChem CID: 294533

CALCULATED PROPERTIES

• Acid pKa: 4.389102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2409513
• LogD (pH = 7.4): -0.51378095
• Log P: 2.3825989
• Molar Refractivity: 57.4365 cm^3
• Polarizability: 21.79316 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false