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

• ChemBase ID: 59865
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)O)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)O)C
• InChI: InChI=1S/C17H20O5/c1-4-5-6-12-9-15(18)22-16-10(2)14(8-7-13(12)16)21-11(3)17(19)20/h7-9,11H,4-6H2,1-3H3,(H,19,20)
• InChIKey: ZVRGYRUCBJTRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanoic acid
• Synonyms: 2-[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-propanoic acid

Database IDs

• MDL Number: MFCD02932378
• PubChem SID: 162064628
• PubChem CID: 3616919

CALCULATED PROPERTIES

• Acid pKa: 3.315207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6505436
• LogD (pH = 7.4): 0.39612246
• Log P: 3.8189578
• Molar Refractivity: 81.7165 cm^3
• Polarizability: 31.56595 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds