1,4-diethyl 2-cyano-3-oxobutanedioate

• ChemBase ID: 83011
• Molecular Formular: C9H11NO5
• Molecular Mass: 213.18734
• Monoisotopic Mass: 213.06372246
• SMILES: N#CC(C(=O)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)C(C(=O)OCC)C#N
• InChI: InChI=1S/C9H11NO5/c1-3-14-8(12)6(5-10)7(11)9(13)15-4-2/h6H,3-4H2,1-2H3
• InChIKey: FTSVKFGREWPODP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-cyano-3-oxobutanedioate
• IUPAC Traditional name: 1,4-diethyl 2-cyano-3-oxobutanedioate
• Synonyms: Diethyl 2-cyano-3-oxosuccinate

Database IDs

• CAS Number: 134541-15-4
• MDL Number: MFCD00026853
• PubChem SID: 162070130
• PubChem CID: 291830

CALCULATED PROPERTIES

• Acid pKa: 1.1519823
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9414091
• LogD (pH = 7.4): -0.94303405
• Log P: 0.9894675
• Molar Refractivity: 48.6402 cm^3
• Polarizability: 18.958628 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: Harmful/Irritant