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

• ChemBase ID: 249879
• Molecular Formular: C13H14O5
• Molecular Mass: 250.24726
• Monoisotopic Mass: 250.08412355
• SMILES: C(=O)(CC(=O)c1ccc(cc1)OCC)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)CC(=O)C(=O)OC
• InChI: InChI=1S/C13H14O5/c1-3-18-10-6-4-9(5-7-10)11(14)8-12(15)13(16)17-2/h4-7H,3,8H2,1-2H3
• InChIKey: PFPBZQIEMJJXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108783-91-1
• MDL Number: MFCD05686794
• PubChem SID: 164305789
• PubChem CID: 3803733

CALCULATED PROPERTIES

• Acid pKa: 9.068716
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2905884
• LogD (pH = 7.4): 2.2814975
• Log P: 2.2907054
• Molar Refractivity: 64.1318 cm^3
• Polarizability: 24.838158 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.047

Product Information

• Purity: 95%