ethyl 2,4-dioxo-6-phenylhex-5-enoate

• ChemBase ID: 86462
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: O=C(C(=O)CC(=O)/C=C/c1ccccc1)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C14H14O4/c1-2-18-14(17)13(16)10-12(15)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
• InChIKey: ZYTPZSVMXSYIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxo-6-phenylhex-5-enoate
• IUPAC Traditional name: ethyl 2,4-dioxo-6-phenylhex-5-enoate
• Synonyms: Ethyl 2,4-dioxo-6-phenylhex-5-enoate

Database IDs

• MDL Number: MFCD00032381
• PubChem SID: 162073578
• PubChem CID: 5374346

CALCULATED PROPERTIES

• Acid pKa: 4.565073
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.40298
• LogD (pH = 7.4): 0.7082595
• Log P: 3.3831952
• Molar Refractivity: 67.8188 cm^3
• Polarizability: 25.810127 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true