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

• ChemBase ID: 59674
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2C)C
• InChI: InChI=1S/C14H14O5/c1-7-6-12(15)19-13-8(2)11(5-4-10(7)13)18-9(3)14(16)17/h4-6,9H,1-3H3,(H,16,17)
• InChIKey: ZPMUQDKHXOEAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]propanoic acid
• Synonyms: 2-[(4,8-Dimethyl-2-oxo-2H-chromen-7-yl)oxy]-propanoic acid; 2-((4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy)propanoic acid

Database IDs

• MDL Number: MFCD03083907
• PubChem SID: 162064437
• PubChem CID: 2916101

CALCULATED PROPERTIES

• Acid pKa: 3.4017205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39932334
• LogD (pH = 7.4): -0.9172283
• Log P: 2.485252
• Molar Refractivity: 67.9135 cm^3
• Polarizability: 26.068008 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds