3-hexyl-4-methyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 189220
• Molecular Formular: C20H26O4
• Molecular Mass: 330.41804
• Monoisotopic Mass: 330.18310931
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)C)C)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OC(C(=O)C)C
• InChI: InChI=1S/C20H26O4/c1-5-6-7-8-9-18-13(2)17-11-10-16(23-15(4)14(3)21)12-19(17)24-20(18)22/h10-12,15H,5-9H2,1-4H3
• InChIKey: DRXWYMNJMRKMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-4-methyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-hexyl-4-methyl-7-[(3-oxobutan-2-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164245130
• PubChem CID: 3798612

CALCULATED PROPERTIES

• Acid pKa: 18.155722
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.91985
• LogD (pH = 7.4): 4.91985
• Log P: 4.91985
• Molar Refractivity: 93.7855 cm^3
• Polarizability: 36.700047 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds