2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid

• ChemBase ID: 59977
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)O)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)O)C
• InChI: InChI=1S/C15H16O5/c1-4-10-7-13(16)20-14-8(2)12(6-5-11(10)14)19-9(3)15(17)18/h5-7,9H,4H2,1-3H3,(H,17,18)
• InChIKey: GKIDOGLXPUDROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]propanoic acid
• Synonyms: 2-[(4-Ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-propanoic acid

Database IDs

• MDL Number: MFCD02921628
• PubChem SID: 162064740
• PubChem CID: 2902634

CALCULATED PROPERTIES

• Acid pKa: 3.315321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7615148
• LogD (pH = 7.4): -0.49299002
• Log P: 2.9298205
• Molar Refractivity: 72.5145 cm^3
• Polarizability: 27.898993 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds