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

• ChemBase ID: 60343
• Molecular Formular: C14H16O6
• Molecular Mass: 280.27324
• Monoisotopic Mass: 280.09468823
• SMILES: c1c(ccc(c1OC)OC)C(=O)CC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C14H16O6/c1-4-20-14(17)11(16)8-10(15)9-5-6-12(18-2)13(7-9)19-3/h5-7H,4,8H2,1-3H3
• InChIKey: QKDCYXNBYBQHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70909-46-5
• MDL Number: MFCD03411532
• PubChem SID: 162026084
• PubChem CID: 43186887

CALCULATED PROPERTIES

• Acid pKa: 8.842223
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.132837
• LogD (pH = 7.4): 2.1176336
• Log P: 2.1330342
• Molar Refractivity: 70.595 cm^3
• Polarizability: 27.388815 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false