ethyl 2-cyano-2-cycloheptylideneacetate

• ChemBase ID: 81498
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: N#CC(=C1CCCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=C1CCCCCC1)C#N
• InChI: InChI=1S/C12H17NO2/c1-2-15-12(14)11(9-13)10-7-5-3-4-6-8-10/h2-8H2,1H3
• InChIKey: XMMYBDCCASIJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-cycloheptylideneacetate
• IUPAC Traditional name: ethyl 2-cyano-2-cycloheptylideneacetate
• Synonyms: ethyl 2-cyano-2-cycloheptylidenacetate

Database IDs

• MDL Number: MFCD00121865
• PubChem SID: 162068617
• PubChem CID: 81896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0253863
• LogD (pH = 7.4): 3.0253863
• Log P: 3.0253863
• Molar Refractivity: 58.42 cm^3
• Polarizability: 22.47168 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true