methyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate

• ChemBase ID: 54032
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1cccc(c1)/C=C/C=C(\C#N)/C(=O)OC
• Canonical SMILES: N#C/C(=C\C=C\c1ccccc1)/C(=O)OC
• InChI: InChI=1S/C13H11NO2/c1-16-13(15)12(10-14)9-5-8-11-6-3-2-4-7-11/h2-9H,1H3/b8-5+,12-9+
• InChIKey: IWGMHVHTDDLNEA-LRELXJSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate
• IUPAC Traditional name: methyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate
• Synonyms: (2E,4E)-2-Cyano-5-phenyl-penta-2,4-dienoic acid methyl ester

Database IDs

• MDL Number: MFCD00999317
• PubChem SID: 162058795
• PubChem CID: 670422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.854388
• LogD (pH = 7.4): 2.854388
• Log P: 2.854388
• Molar Refractivity: 63.2012 cm^3
• Polarizability: 23.414677 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%