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

• ChemBase ID: 184944
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)O)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)O
• InChI: InChI=1S/C14H14O5/c1-3-9-5-10-8(2)4-14(17)19-12(10)6-11(9)18-7-13(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
• InChIKey: NJCUFSPOSZSDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240854
• PubChem CID: 794317

CALCULATED PROPERTIES

• Acid pKa: 3.4266367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29897505
• LogD (pH = 7.4): -1.034971
• Log P: 2.3610563
• Molar Refractivity: 68.0206 cm^3
• Polarizability: 26.065926 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