7-hydroxy-4-methyl-3-(prop-2-en-1-yl)-2H-chromen-2-one

• ChemBase ID: 310675
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)O)C)CC=C
• Canonical SMILES: C=CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C13H12O3/c1-3-4-11-8(2)10-6-5-9(14)7-12(10)16-13(11)15/h3,5-7,14H,1,4H2,2H3
• InChIKey: MOHWJKLCRPGLEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-3-(prop-2-en-1-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-methyl-3-(prop-2-en-1-yl)chromen-2-one
• Synonyms: 3-allyl-7-hydroxy-4-methyl-2H-chromen-2-one

Database IDs

• CAS Number: 26481-13-0
• MDL Number: MFCD00488351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.757588
• LogD (pH = 7.4): 2.607345
• Log P: 2.7598886
• Molar Refractivity: 61.4147 cm^3
• Polarizability: 23.423004 Å^3
• Polar Surface Area: 46.53 Å^2