3-ethyl-4,8-dimethyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one

• ChemBase ID: 197092
• Molecular Formular: C19H22O4
• Molecular Mass: 314.37558
• Monoisotopic Mass: 314.15180918
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC1C(=O)CCCC1)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OC1CCCCC1=O
• InChI: InChI=1S/C19H22O4/c1-4-13-11(2)14-9-10-16(12(3)18(14)23-19(13)21)22-17-8-6-5-7-15(17)20/h9-10,17H,4-8H2,1-3H3
• InChIKey: FUKQFVKPKIBOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4,8-dimethyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-ethyl-4,8-dimethyl-7-[(2-oxocyclohexyl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164253002
• PubChem CID: 3834590

CALCULATED PROPERTIES

• Acid pKa: 19.125296
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.414329
• LogD (pH = 7.4): 4.414329
• Log P: 4.414329
• Molar Refractivity: 87.7714 cm^3
• Polarizability: 34.057785 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds