methyl 4-(3,4-dimethoxyphenyl)-2,4-dioxobutanoate

• ChemBase ID: 115283
• Molecular Formular: C13H14O6
• Molecular Mass: 266.24666
• Monoisotopic Mass: 266.07903817
• SMILES: C(=O)(CC(=O)c1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H14O6/c1-17-11-5-4-8(6-12(11)18-2)9(14)7-10(15)13(16)19-3/h4-6H,7H2,1-3H3
• InChIKey: NWCXDAYQOSEQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3,4-dimethoxyphenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(3,4-dimethoxyphenyl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(3,4-dimethoxyphenyl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD05668143
• PubChem SID: 162100384
• PubChem CID: 2772205

CALCULATED PROPERTIES

• Acid pKa: 8.842806
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7760292
• LogD (pH = 7.4): 1.7608458
• Log P: 1.7762263
• Molar Refractivity: 65.8464 cm^3
• Polarizability: 25.563183 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Partition Coefficient: 0.74374
• Hydrophobicity(logP): 1.196

Product Information

• Purity: 95%; 95+%