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

• ChemBase ID: 31262
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1(cc(c(cc1C)OC)C)C(=O)CCC(=O)O
• Canonical SMILES: Cc1cc(OC)c(cc1C(=O)CCC(=O)O)C
• InChI: InChI=1S/C13H16O4/c1-8-7-12(17-3)9(2)6-10(8)11(14)4-5-13(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
• InChIKey: PIIITSKFNJDVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07398078
• PubChem SID: 160994569
• PubChem CID: 6494645

CALCULATED PROPERTIES

• Acid pKa: 3.9332836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6512965
• LogD (pH = 7.4): -0.9711503
• Log P: 2.2249277
• Molar Refractivity: 63.8997 cm^3
• Polarizability: 24.330217 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false