4-(4-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid

• ChemBase ID: 248671
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(C(=O)O)(CC(=O)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(C(=O)O)(C)C
• InChI: InChI=1S/C13H16O4/c1-13(2,12(15)16)8-11(14)9-4-6-10(17-3)7-5-9/h4-7H,8H2,1-3H3,(H,15,16)
• InChIKey: MWWLDHHCRLWJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
• Synonyms: 4-(4-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD01320131
• PubChem SID: 164304581
• PubChem CID: 12419023

CALCULATED PROPERTIES

• Molar Refractivity: 62.8928 cm^3
• Polarizability: 24.478144 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7661808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56222045
• LogD (pH = 7.4): -0.98050225
• Log P: 2.2970853

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.182

Product Information

• Purity: 95%