tert-butyl (2E)-3-[4-(cyanomethyl)phenyl]prop-2-enoate

• ChemBase ID: 163290
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1cc(ccc1/C=C/C(=O)OC(C)(C)C)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)/C=C/C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H17NO2/c1-15(2,3)18-14(17)9-8-12-4-6-13(7-5-12)10-11-16/h4-9H,10H2,1-3H3/b9-8+
• InChIKey: UHGFRQZECZHVKY-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2E)-3-[4-(cyanomethyl)phenyl]prop-2-enoate
• IUPAC Traditional name: tert-butyl (2E)-3-[4-(cyanomethyl)phenyl]prop-2-enoate
• Synonyms: 3-[4-(Cyanomethyl)phenyl]-2-propenoic Acid 1,1-Dimethylethyl Ester; tert-Butyl 4-(Cyanomethyl)cinnamate

Database IDs

• CAS Number: 120225-74-3
• PubChem SID: 162257425
• PubChem CID: 14775455

CALCULATED PROPERTIES

• Acid pKa: 14.227606
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2649705
• LogD (pH = 7.4): 3.2649703
• Log P: 3.2649705
• Molar Refractivity: 71.9215 cm^3
• Polarizability: 27.334633 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methasnol
• Apperance: Light Yellow Solid