(4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one

• ChemBase ID: 306279
• Molecular Formular: C19H18O3
• Molecular Mass: 294.34442
• Monoisotopic Mass: 294.12559444
• SMILES: c1c(ccc(c1)CCC(=O)/C=C/C=C/c1ccc(cc1)O)O
• Canonical SMILES: O=C(CCc1ccc(cc1)O)/C=C/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-6,8-9,11-14,21-22H,7,10H2/b3-1+,4-2+
• InChIKey: QIROPQQWKBMABC-ZPUQHVIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
• IUPAC Traditional name: (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
• Synonyms: 1,7-Bis(4-hydroxyphenyl)hepta-4,6-dien-3-one

Database IDs

• CAS Number: 332371-82-1

CALCULATED PROPERTIES

• Acid pKa: 8.960834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.664556
• LogD (pH = 7.4): 4.652932
• Log P: 4.6647053
• Molar Refractivity: 90.2143 cm^3
• Polarizability: 33.696423 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder