ethyl 2-cyano-2-(prop-2-en-1-yl)pent-4-enoate

• ChemBase ID: 246997
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(C(=O)OCC)(C#N)(CC=C)CC=C
• Canonical SMILES: CCOC(=O)C(C#N)(CC=C)CC=C
• InChI: InChI=1S/C11H15NO2/c1-4-7-11(9-12,8-5-2)10(13)14-6-3/h4-5H,1-2,6-8H2,3H3
• InChIKey: HWUFVRPDOFXNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-(prop-2-en-1-yl)pent-4-enoate
• IUPAC Traditional name: ethyl 2-cyano-2-(prop-2-en-1-yl)pent-4-enoate
• Synonyms: ethyl 2-cyano-2-(prop-2-en-1-yl)pent-4-enoate

Database IDs

• PubChem SID: 164302907
• PubChem CID: 313704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.498833
• LogD (pH = 7.4): 2.498833
• Log P: 2.498833
• Molar Refractivity: 55.0525 cm^3
• Polarizability: 21.114035 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.73

Product Information

• Purity: 95%