4-ethyl-6,7-dihydroxy-2H-chromen-2-one

• ChemBase ID: 119764
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)O)O
• Canonical SMILES: CCc1cc(=O)oc2c1cc(O)c(c2)O
• InChI: InChI=1S/C11H10O4/c1-2-6-3-11(14)15-10-5-9(13)8(12)4-7(6)10/h3-5,12-13H,2H2,1H3
• InChIKey: ISESONVYWLLDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-6,7-dihydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-6,7-dihydroxychromen-2-one
• Synonyms: 4-ethyl-6,7-dihydroxy-2H-chromen-2-one

Database IDs

• PubChem SID: 162108093
• PubChem CID: 16394694

CALCULATED PROPERTIES

• Acid pKa: 7.8708177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9183601
• LogD (pH = 7.4): 1.7947015
• Log P: 1.9201922
• Molar Refractivity: 54.3934 cm^3
• Polarizability: 20.619982 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds