ethyl 2-cyanohex-2-enoate

• ChemBase ID: 242589
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: C(=C\CCC)(/C(=O)OCC)\C#N
• Canonical SMILES: CCC/C=C(/C(=O)OCC)\C#N
• InChI: InChI=1S/C9H13NO2/c1-3-5-6-8(7-10)9(11)12-4-2/h6H,3-5H2,1-2H3
• InChIKey: USHSLSUBTWXMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyanohex-2-enoate
• IUPAC Traditional name: ethyl 2-cyanohex-2-enoate
• Synonyms: ethyl 2-cyanohex-2-enoate

Database IDs

• MDL Number: MFCD00027231
• PubChem SID: 164298499
• PubChem CID: 5825397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3566136
• LogD (pH = 7.4): 2.3566136
• Log P: 2.3566136
• Molar Refractivity: 46.7382 cm^3
• Polarizability: 17.681908 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%