ethyl 4-oxopent-2-enoate

• ChemBase ID: 79548
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: O=C(/C=C/C(=O)C)OCC
• Canonical SMILES: CCOC(=O)/C=C/C(=O)C
• InChI: InChI=1S/C7H10O3/c1-3-10-7(9)5-4-6(2)8/h4-5H,3H2,1-2H3
• InChIKey: RYESNZCDHSIFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxopent-2-enoate
• IUPAC Traditional name: ethyl 4-oxopent-2-enoate
• Synonyms: ethyl 4-oxopent-2-enoate

Database IDs

• MDL Number: MFCD00100521
• PubChem SID: 162044311
• PubChem CID: 5708553

CALCULATED PROPERTIES

• Acid pKa: 19.401089
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0247465
• LogD (pH = 7.4): 1.0247465
• Log P: 1.0247465
• Molar Refractivity: 37.6758 cm^3
• Polarizability: 14.252628 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true