(2Z)-4-methyl-2-(phenylmethylidene)pent-4-enal

• ChemBase ID: 121550
• Molecular Formular: C13H14O
• Molecular Mass: 186.24966
• Monoisotopic Mass: 186.10446507
• SMILES: C(=C\c1ccccc1)(/CC(=C)C)\C=O
• Canonical SMILES: O=C/C(=C\c1ccccc1)/CC(=C)C
• InChI: InChI=1S/C13H14O/c1-11(2)8-13(10-14)9-12-6-4-3-5-7-12/h3-7,9-10H,1,8H2,2H3/b13-9-
• InChIKey: NLEIERSWYUVGJF-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-methyl-2-(phenylmethylidene)pent-4-enal
• IUPAC Traditional name: (2Z)-4-methyl-2-(phenylmethylidene)pent-4-enal
• Synonyms: (Z)-2-benzylidene-4-methylpent-4-enal

Database IDs

• PubChem SID: 162215903
• PubChem CID: 1779439

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2015312
• LogD (pH = 7.4): 3.2015312
• Log P: 3.2015312
• Molar Refractivity: 60.0197 cm^3
• Polarizability: 22.937187 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true