(2Z)-2-(phenylmethylidene)butanal

• ChemBase ID: 119023
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C(=C(\C=O)/CC)\c1ccccc1
• Canonical SMILES: CC/C(=C/c1ccccc1)/C=O
• InChI: InChI=1S/C11H12O/c1-2-10(9-12)8-11-6-4-3-5-7-11/h3-9H,2H2,1H3/b10-8-
• InChIKey: BOCRJYUZWIOMOJ-NTMALXAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(phenylmethylidene)butanal
• IUPAC Traditional name: (2Z)-2-(phenylmethylidene)butanal
• Synonyms: (Z)-2-benzylidenebutanal

Database IDs

• PubChem SID: 162107258
• PubChem CID: 1384928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.817589
• LogD (pH = 7.4): 2.817589
• Log P: 2.817589
• Molar Refractivity: 51.0926 cm^3
• Polarizability: 19.474915 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true