3,6-diethyl-7-methoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 186254
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: c1(c2c(oc(=O)c1CC)cc(c(c2)CC)OC)C
• Canonical SMILES: CCc1cc2c(cc1OC)oc(=O)c(c2C)CC
• InChI: InChI=1S/C15H18O3/c1-5-10-7-12-9(3)11(6-2)15(16)18-14(12)8-13(10)17-4/h7-8H,5-6H2,1-4H3
• InChIKey: KREOCGFSQJQWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diethyl-7-methoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3,6-diethyl-7-methoxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164242164
• PubChem CID: 879479

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7231922
• LogD (pH = 7.4): 3.7231922
• Log P: 3.7231922
• Molar Refractivity: 70.8941 cm^3
• Polarizability: 27.342003 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds