3-hexyl-4,8-dimethyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 188011
• Molecular Formular: C21H28O4
• Molecular Mass: 344.44462
• Monoisotopic Mass: 344.19875938
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)C)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)C)C
• InChI: InChI=1S/C21H28O4/c1-6-7-8-9-10-18-13(2)17-11-12-19(24-16(5)15(4)22)14(3)20(17)25-21(18)23/h11-12,16H,6-10H2,1-5H3
• InChIKey: ZFDUTRJBZBAOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243921
• PubChem CID: 3718415

CALCULATED PROPERTIES

• Acid pKa: 18.155409
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4332714
• LogD (pH = 7.4): 5.4332714
• Log P: 5.4332714
• Molar Refractivity: 98.8267 cm^3
• Polarizability: 38.466606 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds