ethyl 2-cyano-2-[(4Z)-2,2-dimethyloxan-4-ylidene]acetate

• ChemBase ID: 119175
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=C\1/CC(OCC1)(C)C)(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C\1/CCOC(C1)(C)C)/C#N
• InChI: InChI=1S/C12H17NO3/c1-4-15-11(14)10(8-13)9-5-6-16-12(2,3)7-9/h4-7H2,1-3H3/b10-9-
• InChIKey: VULAFJKFYCZNGX-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-[(4Z)-2,2-dimethyloxan-4-ylidene]acetate
• IUPAC Traditional name: ethyl 2-cyano-2-[(4Z)-2,2-dimethyloxan-4-ylidene]acetate
• Synonyms: (Z)-ethyl 2-cyano-2-(2,2-dimethyldihydro-2H-pyran-4(3H)-ylidene)acetate

Database IDs

• PubChem SID: 162107350
• PubChem CID: 1742120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.585473
• LogD (pH = 7.4): 1.585473
• Log P: 1.585473
• Molar Refractivity: 60.4245 cm^3
• Polarizability: 23.186262 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true