methyl (2E)-2-cyano-3-ethoxyprop-2-enoate

• ChemBase ID: 71238
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: C(=O)(/C(=C/OCC)/C#N)OC
• Canonical SMILES: CCO/C=C(/C(=O)OC)\C#N
• InChI: InChI=1S/C7H9NO3/c1-3-11-5-6(4-8)7(9)10-2/h5H,3H2,1-2H3/b6-5+
• InChIKey: FYXVHJJZGRTONS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-2-cyano-3-ethoxyprop-2-enoate
• IUPAC Traditional name: methyl (2E)-2-cyano-3-ethoxyprop-2-enoate
• Synonyms: (E)-Methyl 2-cyano-3-ethoxyacrylate

Database IDs

• CAS Number: 29096-99-9
• MDL Number: MFCD00087470
• PubChem SID: 162036828
• PubChem CID: 3003991

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.60325617
• LogD (pH = 7.4): 0.60325617
• Log P: 0.60325617
• Molar Refractivity: 38.5916 cm^3
• Polarizability: 14.755203 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%