4-methyl-2-oxo-3-propyl-2H-chromen-7-yl acetate

• ChemBase ID: 182726
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)C)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)C
• InChI: InChI=1S/C15H16O4/c1-4-5-13-9(2)12-7-6-11(18-10(3)16)8-14(12)19-15(13)17/h6-8H,4-5H2,1-3H3
• InChIKey: QPWYUPQPEVERKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-3-propyl-2H-chromen-7-yl acetate
• IUPAC Traditional name: 4-methyl-2-oxo-3-propylchromen-7-yl acetate

Database IDs

• PubChem SID: 164238636
• PubChem CID: 825522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.974703
• LogD (pH = 7.4): 2.974703
• Log P: 2.974703
• Molar Refractivity: 70.5221 cm^3
• Polarizability: 27.495758 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