3-methyl-1-(2,4,5-trihydroxyphenyl)but-2-en-1-one

• ChemBase ID: 82080
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O=C(c1cc(c(cc1O)O)O)C=C(C)C
• Canonical SMILES: O=C(c1cc(O)c(cc1O)O)C=C(C)C
• InChI: InChI=1S/C11H12O4/c1-6(2)3-8(12)7-4-10(14)11(15)5-9(7)13/h3-5,13-15H,1-2H3
• InChIKey: OAPQTJUMDYSVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2,4,5-trihydroxyphenyl)but-2-en-1-one
• IUPAC Traditional name: 3-methyl-1-(2,4,5-trihydroxyphenyl)but-2-en-1-one
• Synonyms: 3-methyl-1-(2,4,5-trihydroxyphenyl)but-2-en-1-one

Database IDs

• MDL Number: MFCD01313751
• PubChem SID: 162069199
• PubChem CID: 2778080

CALCULATED PROPERTIES

• Acid pKa: 7.987158
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6550846
• LogD (pH = 7.4): 2.5566626
• Log P: 2.6564867
• Molar Refractivity: 57.0067 cm^3
• Polarizability: 21.185787 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true