methyl 3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate

• ChemBase ID: 278372
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(C(=O)c1ccc(cc1)OC)(C(=O)OC)C
• Canonical SMILES: COC(=O)C(C(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C12H14O4/c1-8(12(14)16-3)11(13)9-4-6-10(15-2)7-5-9/h4-8H,1-3H3
• InChIKey: KKCHBAKJRXLXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
• Synonyms: methyl 3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate

Database IDs

• MDL Number: MFCD16076972
• PubChem SID: 164334282
• PubChem CID: 10878734

CALCULATED PROPERTIES

• Acid pKa: 11.533507
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9543304
• LogD (pH = 7.4): 1.9542992
• Log P: 1.9543308
• Molar Refractivity: 58.6117 cm^3
• Polarizability: 22.889915 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%