(1E,4E)-1,5-bis(4-methylphenyl)penta-1,4-dien-3-one

• ChemBase ID: 289822
• Molecular Formular: C19H18O
• Molecular Mass: 262.34562
• Monoisotopic Mass: 262.1357652
• SMILES: O=C(/C=C/c1ccc(C)cc1)/C=C/c1ccc(C)cc1
• Canonical SMILES: O=C(/C=C/c1ccc(cc1)C)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C19H18O/c1-15-3-7-17(8-4-15)11-13-19(20)14-12-18-9-5-16(2)6-10-18/h3-14H,1-2H3/b13-11+,14-12+
• InChIKey: GPAAWNJDOIZWQD-PHEQNACWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,4E)-1,5-bis(4-methylphenyl)penta-1,4-dien-3-one
• IUPAC Traditional name: (1E,4E)-1,5-bis(4-methylphenyl)penta-1,4-dien-3-one
• Synonyms: (1E,4E)-1,5-Di-p-tolylpenta-1,4-dien-3-one

Database IDs

• CAS Number: 621-98-7
• PubChem SID: 180675353
• PubChem CID: 6034054

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8519864
• LogD (pH = 7.4): 5.8519864
• Log P: 5.8519864
• Molar Refractivity: 87.1096 cm^3
• Polarizability: 32.493717 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%