4-ethyl-7,8-dihydroxy-2H-chromen-2-one

• ChemBase ID: 119749
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1O)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2O)O
• InChI: InChI=1S/C11H10O4/c1-2-6-5-9(13)15-11-7(6)3-4-8(12)10(11)14/h3-5,12,14H,2H2,1H3
• InChIKey: HQQDEMPEVPICJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7,8-dihydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-7,8-dihydroxychromen-2-one
• Synonyms: 4-ethyl-7,8-dihydroxy-2H-chromen-2-one

Database IDs

• PubChem SID: 162107892
• PubChem CID: 5428526

CALCULATED PROPERTIES

• Acid pKa: 8.000854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5688334
• LogD (pH = 7.4): 2.473794
• Log P: 2.5701923
• Molar Refractivity: 54.3934 cm^3
• Polarizability: 20.62232 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