(1E,4E)-1,5-bis(4-methoxy-2,3,6-trimethylphenyl)penta-1,4-dien-3-one

• ChemBase ID: 183015
• Molecular Formular: C25H30O3
• Molecular Mass: 378.5039
• Monoisotopic Mass: 378.21949482
• SMILES: c1(c(c(c(cc1C)OC)C)C)/C=C/C(=O)/C=C/c1c(c(c(cc1C)OC)C)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)/C=C/C(=O)/C=C/c1c(C)cc(c(c1C)C)OC
• InChI: InChI=1S/C25H30O3/c1-15-13-24(27-7)19(5)17(3)22(15)11-9-21(26)10-12-23-16(2)14-25(28-8)20(6)18(23)4/h9-14H,1-8H3/b11-9+,12-10+
• InChIKey: IQSMUGLYXYXCNO-WGDLNXRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,4E)-1,5-bis(4-methoxy-2,3,6-trimethylphenyl)penta-1,4-dien-3-one
• IUPAC Traditional name: (1E,4E)-1,5-bis(4-methoxy-2,3,6-trimethylphenyl)penta-1,4-dien-3-one

Database IDs

• PubChem SID: 164238925
• PubChem CID: 1760886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.5903296
• LogD (pH = 7.4): 7.5903296
• Log P: 7.5903296
• Molar Refractivity: 120.2008 cm^3
• Polarizability: 44.516613 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds