3-ethyl-4-methyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one

• ChemBase ID: 198192
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c1(=O)c(c(c2c(o1)cc(OC1C(=O)CCCC1)cc2)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OC1CCCCC1=O
• InChI: InChI=1S/C18H20O4/c1-3-13-11(2)14-9-8-12(10-17(14)22-18(13)20)21-16-7-5-4-6-15(16)19/h8-10,16H,3-7H2,1-2H3
• InChIKey: IZNVGPOGWHWRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254102
• PubChem CID: 3453546

CALCULATED PROPERTIES

• Acid pKa: 19.125607
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9009075
• LogD (pH = 7.4): 3.9009075
• Log P: 3.9009075
• Molar Refractivity: 82.7302 cm^3
• Polarizability: 32.29258 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