3-(7-ethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid

• ChemBase ID: 197119
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC)CCC(=O)O
• Canonical SMILES: CCOc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C15H16O5/c1-3-19-10-4-5-11-9(2)12(6-7-14(16)17)15(18)20-13(11)8-10/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
• InChIKey: XCMSTZHCTAEHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-ethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid
• IUPAC Traditional name: 3-(7-ethoxy-4-methyl-2-oxochromen-3-yl)propanoic acid

Database IDs

• PubChem SID: 164253029
• PubChem CID: 907456

CALCULATED PROPERTIES

• Acid pKa: 3.653462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40257934
• LogD (pH = 7.4): -1.0772904
• Log P: 2.246337
• Molar Refractivity: 72.2669 cm^3
• Polarizability: 27.971687 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds