methyl 4-(2-methoxyphenyl)-2,4-dioxobutanoate

• ChemBase ID: 121579
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: C(=O)(CC(=O)C(=O)OC)c1c(OC)cccc1
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccccc1OC
• InChI: InChI=1S/C12H12O5/c1-16-11-6-4-3-5-8(11)9(13)7-10(14)12(15)17-2/h3-6H,7H2,1-2H3
• InChIKey: JCPJQSOTWWRUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-methoxyphenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(2-methoxyphenyl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(2-methoxyphenyl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD02725941
• PubChem SID: 162215932
• PubChem CID: 2772206

CALCULATED PROPERTIES

• Acid pKa: 8.822475
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.933691
• LogD (pH = 7.4): 1.9177934
• Log P: 1.9338976
• Molar Refractivity: 59.3832 cm^3
• Polarizability: 23.012268 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.518

Product Information

• Purity: 95%