ethyl 2-cyano-3-ethoxypent-2-enoate

• ChemBase ID: 804440
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: C(=O)(C(=C(CC)OCC)C#N)OCC
• Canonical SMILES: CCOC(=O)C(=C(OCC)CC)C#N
• InChI: InChI=1S/C10H15NO3/c1-4-9(13-5-2)8(7-11)10(12)14-6-3/h4-6H2,1-3H3
• InChIKey: NGMZOFVOGBPBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-ethoxypent-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-ethoxypent-2-enoate
• Synonyms: ETHYL 2-CYANO-3-ETHOXY-2-PENTENOATE

Database IDs

• CAS Number: 25468-53-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5549259
• LogD (pH = 7.4): 1.5549259
• Log P: 1.5549259
• Molar Refractivity: 53.6833 cm^3
• Polarizability: 20.23747 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%