ethyl (2Z)-2-cyano-3-(2,2-dimethyloxan-4-yl)prop-2-enoate

• ChemBase ID: 120422
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C(=C\C1CC(OCC1)(C)C)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\C1CCOC(C1)(C)C)/C#N
• InChI: InChI=1S/C13H19NO3/c1-4-16-12(15)11(9-14)7-10-5-6-17-13(2,3)8-10/h7,10H,4-6,8H2,1-3H3/b11-7-
• InChIKey: YDFKHOVFNWIXOF-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-cyano-3-(2,2-dimethyloxan-4-yl)prop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-cyano-3-(2,2-dimethyloxan-4-yl)prop-2-enoate
• Synonyms: (Z)-ethyl 2-cyano-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)acrylate

Database IDs

• PubChem SID: 162214775
• PubChem CID: 5337463

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0736995
• LogD (pH = 7.4): 2.0736995
• Log P: 2.0736995
• Molar Refractivity: 65.2921 cm^3
• Polarizability: 25.020739 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true