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

• ChemBase ID: 264311
• Molecular Formular: C14H16O5
• Molecular Mass: 264.27384
• Monoisotopic Mass: 264.09977361
• SMILES: C(=O)(CC(=O)C(=O)OCC)c1c(OCC)cccc1
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccccc1OCC
• InChI: InChI=1S/C14H16O5/c1-3-18-13-8-6-5-7-10(13)11(15)9-12(16)14(17)19-4-2/h5-8H,3-4,9H2,1-2H3
• InChIKey: FOYIOUKZWQKBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12621844
• PubChem SID: 164320221
• PubChem CID: 43186888

CALCULATED PROPERTIES

• Acid pKa: 8.818606
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6473053
• LogD (pH = 7.4): 2.631268
• Log P: 2.6475134
• Molar Refractivity: 68.8804 cm^3
• Polarizability: 26.671192 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.257

Product Information

• Purity: 95%