2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid

• ChemBase ID: 59863
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)O)C)C)C
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C15H16O5/c1-7-8(2)15(18)20-13-9(3)12(6-5-11(7)13)19-10(4)14(16)17/h5-6,10H,1-4H3,(H,16,17)
• InChIKey: HDFVRKMOQDRHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanoic acid
• Synonyms: 2-[(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl)oxy]-propanoic acid

Database IDs

• MDL Number: MFCD00705986
• PubChem SID: 162064626
• PubChem CID: 3145512

CALCULATED PROPERTIES

• Acid pKa: 3.3142273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71145743
• LogD (pH = 7.4): -0.5422461
• Log P: 2.8808024
• Molar Refractivity: 72.2706 cm^3
• Polarizability: 27.898874 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