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

• ChemBase ID: 249794
• Molecular Formular: C13H14O6
• Molecular Mass: 266.24666
• Monoisotopic Mass: 266.07903817
• SMILES: c1(C(=O)CC(=O)C(=O)OC)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)CC(=O)C(=O)OC
• InChI: InChI=1S/C13H14O6/c1-17-8-4-5-9(12(6-8)18-2)10(14)7-11(15)13(16)19-3/h4-6H,7H2,1-3H3
• InChIKey: WOSJZWHIEQGBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39757-32-9
• MDL Number: MFCD07323955
• PubChem SID: 164305704
• PubChem CID: 4962690

CALCULATED PROPERTIES

• Acid pKa: 8.6917305
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7759473
• LogD (pH = 7.4): 1.7546041
• Log P: 1.7762263
• Molar Refractivity: 65.8464 cm^3
• Polarizability: 25.56359 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.546

Product Information

• Purity: 95%