3-[7-(carboxymethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]propanoic acid

• ChemBase ID: 197924
• Molecular Formular: C15H14O7
• Molecular Mass: 306.26746
• Monoisotopic Mass: 306.07395279
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)O
• InChI: InChI=1S/C15H14O7/c1-8-10-3-2-9(21-7-14(18)19)6-12(10)22-15(20)11(8)4-5-13(16)17/h2-3,6H,4-5,7H2,1H3,(H,16,17)(H,18,19)
• InChIKey: ZIPJXRCJZDRGCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253834
• PubChem CID: 907630

CALCULATED PROPERTIES

• Acid pKa: 3.0024204
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8334715
• LogD (pH = 7.4): -5.4147663
• Log P: 1.3675123
• Molar Refractivity: 73.6029 cm^3
• Polarizability: 28.602076 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds