(4E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one

• ChemBase ID: 305423
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: c1(c(ccc(c1)CCC(=O)/C=C/CCc1ccc(c(c1)O)O)O)O
• Canonical SMILES: O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O
• InChI: InChI=1S/C19H20O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h2,4,6-7,9-12,21-24H,1,3,5,8H2/b4-2+
• InChIKey: VWHYFMQKJYFLCC-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one
• IUPAC Traditional name: (4E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one
• Synonyms: Hirsutenone

Database IDs

• CAS Number: 41137-87-5

CALCULATED PROPERTIES

• Acid pKa: 9.082788
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 4.3366838
• LogD (pH = 7.4): 4.327888
• Log P: 4.3367963
• Molar Refractivity: 93.0595 cm^3
• Polarizability: 34.98989 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 96.5