ethyl 4-cyano-3-oxobutanoate

• ChemBase ID: 88871
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: O(CC)C(=O)CC(=O)CC#N
• Canonical SMILES: CCOC(=O)CC(=O)CC#N
• InChI: InChI=1S/C7H9NO3/c1-2-11-7(10)5-6(9)3-4-8/h2-3,5H2,1H3
• InChIKey: DJOJFYVMGCYKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyano-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-cyano-3-oxobutanoate
• Synonyms: Ethyl 4-cyano-3-oxobutanoate; Ethyl 4-cyanoacetoacetate

Database IDs

• MDL Number: MFCD07783017
• PubChem SID: 162075769
• PubChem CID: 9812830

CALCULATED PROPERTIES

• Acid pKa: 6.669422
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6562916
• LogD (pH = 7.4): -0.118401684
• Log P: 0.45138758
• Molar Refractivity: 37.38 cm^3
• Polarizability: 14.404384 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Harmful