ethyl 2-cyanopent-4-enoate

• ChemBase ID: 247000
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: C(=O)(C(C#N)CC=C)OCC
• Canonical SMILES: CCOC(=O)C(C#N)CC=C
• InChI: InChI=1S/C8H11NO2/c1-3-5-7(6-9)8(10)11-4-2/h3,7H,1,4-5H2,2H3
• InChIKey: GZPKRYGHDHDCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302910
• PubChem CID: 11194438

CALCULATED PROPERTIES

• Acid pKa: 9.964543
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3576545
• LogD (pH = 7.4): 1.356501
• Log P: 1.3576692
• Molar Refractivity: 41.3054 cm^3
• Polarizability: 15.847053 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.847

Product Information

• Purity: 95%