3-ethyl-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 59904
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)O)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C12H12O3/c1-3-9-7(2)10-5-4-8(13)6-11(10)15-12(9)14/h4-6,13H,3H2,1-2H3
• InChIKey: BKZKRVHQFPBHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-ethyl-7-hydroxy-4-methylchromen-2-one
• Synonyms: 3-Ethyl-7-hydroxy-4-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD00449861
• PubChem SID: 162064667
• PubChem CID: 5420889

CALCULATED PROPERTIES

• Acid pKa: 7.7767363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6170323
• LogD (pH = 7.4): 2.4681652
• Log P: 2.619308
• Molar Refractivity: 56.7696 cm^3
• Polarizability: 21.82525 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false