ethyl 2-cyano-3-ethoxyprop-2-enoate

• ChemBase ID: 797421
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: O(C(=O)C(=COCC)C#N)CC
• Canonical SMILES: CCOC=C(C(=O)OCC)C#N
• InChI: InChI=1S/C8H11NO3/c1-3-11-6-7(5-9)8(10)12-4-2/h6H,3-4H2,1-2H3
• InChIKey: KTMGNAIGXYODKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-ethoxyprop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-ethoxyprop-2-enoate
• Synonyms: Ethyl (ethoxyMethylene)cyanoacetate

Database IDs

• CAS Number: 1994-5-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9600641
• LogD (pH = 7.4): 0.9600641
• Log P: 0.9600641
• Molar Refractivity: 43.3402 cm^3
• Polarizability: 16.579138 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%