2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid

• ChemBase ID: 182610
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(C(=O)O)C)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OC(C(=O)O)C
• InChI: InChI=1S/C15H16O5/c1-4-10-6-11-8(2)5-14(16)20-13(11)7-12(10)19-9(3)15(17)18/h5-7,9H,4H2,1-3H3,(H,17,18)
• InChIKey: MJEODQURSXZQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]propanoic acid

Database IDs

• PubChem SID: 164238520
• PubChem CID: 3841466

CALCULATED PROPERTIES

• Acid pKa: 3.4660356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9055179
• LogD (pH = 7.4): -0.45543283
• Log P: 2.9298205
• Molar Refractivity: 72.5145 cm^3
• Polarizability: 27.896896 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds