2-[(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 182443
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)O)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)O
• InChI: InChI=1S/C15H16O5/c1-3-4-12-9(2)11-6-5-10(19-8-14(16)17)7-13(11)20-15(12)18/h5-7H,3-4,8H2,1-2H3,(H,16,17)
• InChIKey: LDOMDCHAPIYMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(4-methyl-2-oxo-3-propylchromen-7-yl)oxy]acetic acid

Database IDs

• PubChem SID: 164238353
• PubChem CID: 725775

CALCULATED PROPERTIES

• Acid pKa: 3.1136518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32978967
• LogD (pH = 7.4): -0.771686
• Log P: 2.6877542
• Molar Refractivity: 71.9375 cm^3
• Polarizability: 27.971216 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