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

• ChemBase ID: 293448
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O=C(OC)CC(=O)c1ccc(OC)cc1
• Canonical SMILES: COC(=O)CC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-9)10(12)7-11(13)15-2/h3-6H,7H2,1-2H3
• InChIKey: VXXOASOINNOPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methoxyphenyl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(4-methoxyphenyl)-3-oxopropanoate
• Synonyms: Methyl 3-(4-methoxyphenyl)-3-oxo-propionate

Database IDs

• CAS Number: 22027-50-5
• MDL Number: MFCD01082033
• PubChem SID: 180678979
• PubChem CID: 2759699

CALCULATED PROPERTIES

• Acid pKa: 10.946989
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.411343
• LogD (pH = 7.4): 1.4112214
• Log P: 1.4113445
• Molar Refractivity: 54.0372 cm^3
• Polarizability: 21.056818 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%