(1E,4E)-1,5-bis(5-methylfuran-2-yl)penta-1,4-dien-3-one

• ChemBase ID: 181828
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: o1c(/C=C/C(=O)/C=C/c2oc(cc2)C)ccc1C
• Canonical SMILES: O=C(/C=C/c1ccc(o1)C)/C=C/c1ccc(o1)C
• InChI: InChI=1S/C15H14O3/c1-11-3-7-14(17-11)9-5-13(16)6-10-15-8-4-12(2)18-15/h3-10H,1-2H3/b9-5+,10-6+
• InChIKey: PISDKWAWFIZQNA-NXZHAISVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,4E)-1,5-bis(5-methylfuran-2-yl)penta-1,4-dien-3-one
• IUPAC Traditional name: (1E,4E)-1,5-bis(5-methylfuran-2-yl)penta-1,4-dien-3-one

Database IDs

• PubChem SID: 164237738
• PubChem CID: 927799

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3447597
• LogD (pH = 7.4): 3.3447597
• Log P: 3.3447597
• Molar Refractivity: 72.1084 cm^3
• Polarizability: 26.128143 Å^3
• Polar Surface Area: 43.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds