2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 60048
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)O)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)O
• InChI: InChI=1S/C15H16O5/c1-2-3-4-10-7-15(18)20-13-8-11(5-6-12(10)13)19-9-14(16)17/h5-8H,2-4,9H2,1H3,(H,16,17)
• InChIKey: JLZMMXHFTDPQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02932376
• PubChem SID: 162025789
• PubChem CID: 1750854

CALCULATED PROPERTIES

• Acid pKa: 3.1151087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38016126
• LogD (pH = 7.4): -0.72245055
• Log P: 2.7367723
• Molar Refractivity: 72.1814 cm^3
• Polarizability: 27.971361 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