ethyl (2E)-2-cyano-3-(2-ethyl-2-methyloxan-4-yl)prop-2-enoate

• ChemBase ID: 119183
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C(=C\C1CC(OCC1)(CC)C)(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C/C1CCOC(C1)(C)CC)/C#N
• InChI: InChI=1S/C14H21NO3/c1-4-14(3)9-11(6-7-18-14)8-12(10-15)13(16)17-5-2/h8,11H,4-7,9H2,1-3H3/b12-8+
• InChIKey: WHTREOJLLJWTIG-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-(2-ethyl-2-methyloxan-4-yl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-(2-ethyl-2-methyloxan-4-yl)prop-2-enoate
• Synonyms: (E)-ethyl 2-cyano-3-(2-ethyl-2-methyltetrahydro-2H-pyran-4-yl)acrylate

Database IDs

• PubChem SID: 162107789
• PubChem CID: 5918990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5962217
• LogD (pH = 7.4): 2.5962217
• Log P: 2.5962217
• Molar Refractivity: 69.8161 cm^3
• Polarizability: 26.856691 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true