methyl 4-(2-methoxyphenyl)-4-oxobutanoate

• ChemBase ID: 73433
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: O=C(CCC(=O)c1ccccc1OC)OC
• Canonical SMILES: COC(=O)CCC(=O)c1ccccc1OC
• InChI: InChI=1S/C12H14O4/c1-15-11-6-4-3-5-9(11)10(13)7-8-12(14)16-2/h3-6H,7-8H2,1-2H3
• InChIKey: SQUAOXHPCJIDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-methoxyphenyl)-4-oxobutanoate
• IUPAC Traditional name: methyl 4-(2-methoxyphenyl)-4-oxobutanoate
• Synonyms: Methyl 4-(2-methoxyphenyl)-4-oxobutanoate

Database IDs

• CAS Number: 99046-13-6
• MDL Number: MFCD06245363
• PubChem SID: 162038353
• PubChem CID: 2771660

CALCULATED PROPERTIES

• Acid pKa: 13.14448
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3439789
• LogD (pH = 7.4): 1.343978
• Log P: 1.3439789
• Molar Refractivity: 58.5864 cm^3
• Polarizability: 22.893074 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Flammable