ethyl 2-acetyl-4-cyanobutanoate

• ChemBase ID: 251337
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: C(C(=O)OCC)(C(=O)C)CCC#N
• Canonical SMILES: N#CCCC(C(=O)OCC)C(=O)C
• InChI: InChI=1S/C9H13NO3/c1-3-13-9(12)8(7(2)11)5-4-6-10/h8H,3-5H2,1-2H3
• InChIKey: JFQTXHMZBZRXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetyl-4-cyanobutanoate
• IUPAC Traditional name: ethyl 2-acetyl-4-cyanobutanoate
• Synonyms: ethyl 2-(2-cyanoethyl)-3-oxobutanoate

Database IDs

• MDL Number: MFCD00463796
• PubChem SID: 164307247
• PubChem CID: 13328085

CALCULATED PROPERTIES

• Acid pKa: 11.343003
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9043737
• LogD (pH = 7.4): 0.9043252
• Log P: 0.67104095
• Molar Refractivity: 46.4778 cm^3
• Polarizability: 18.048033 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.226

Product Information

• Purity: 95%