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

• ChemBase ID: 186248
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: c1(c2c(oc(=O)c1CC)cc(c(c2)CC)O)C
• Canonical SMILES: CCc1cc2c(cc1O)oc(=O)c(c2C)CC
• InChI: InChI=1S/C14H16O3/c1-4-9-6-11-8(3)10(5-2)14(16)17-13(11)7-12(9)15/h6-7,15H,4-5H2,1-3H3
• InChIKey: LWZKAGGTWLAPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242158
• PubChem CID: 5348013

CALCULATED PROPERTIES

• Acid pKa: 8.034277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5760386
• LogD (pH = 7.4): 3.4872532
• Log P: 3.5772982
• Molar Refractivity: 66.4118 cm^3
• Polarizability: 25.428753 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds