4-methyl-3-(2-methylpropyl)-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 184321
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C)CC(C)C
• Canonical SMILES: CC(Cc1c(=O)oc2c(c1C)ccc(c2)OC(=O)C)C
• InChI: InChI=1S/C16H18O4/c1-9(2)7-14-10(3)13-6-5-12(19-11(4)17)8-15(13)20-16(14)18/h5-6,8-9H,7H2,1-4H3
• InChIKey: FFEVKWAHGOZWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(2-methylpropyl)-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164240231
• PubChem CID: 928648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.261722
• LogD (pH = 7.4): 3.261722
• Log P: 3.261722
• Molar Refractivity: 75.0707 cm^3
• Polarizability: 29.333988 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds