7-methoxy-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one

• ChemBase ID: 305581
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)CC(=O)C(C)C)OC
• Canonical SMILES: COc1ccc2c(c1CC(=O)C(C)C)oc(=O)cc2
• InChI: InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,9H,8H2,1-3H3
• InChIKey: OMOYQLRHKFGVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-methoxy-8-(3-methyl-2-oxobutyl)chromen-2-one
• Synonyms: Isomeranzin

Database IDs

• CAS Number: 1088-17-1

CALCULATED PROPERTIES

• Acid pKa: 13.286263
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8365843
• LogD (pH = 7.4): 2.8365836
• Log P: 2.8365843
• Molar Refractivity: 72.0719 cm^3
• Polarizability: 27.499353 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder