6-hexyl-7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 182474
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c1(c(=O)oc2c(c1)cc(c(c2)O)CCCCCC)C(=O)O
• Canonical SMILES: CCCCCCc1cc2cc(C(=O)O)c(=O)oc2cc1O
• InChI: InChI=1S/C16H18O5/c1-2-3-4-5-6-10-7-11-8-12(15(18)19)16(20)21-14(11)9-13(10)17/h7-9,17H,2-6H2,1H3,(H,18,19)
• InChIKey: IHSRELPNWZUPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyl-7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-hexyl-7-hydroxy-2-oxochromene-3-carboxylic acid

Database IDs

• PubChem SID: 164238384
• PubChem CID: 5718954

CALCULATED PROPERTIES

• Acid pKa: 3.1586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4859799
• LogD (pH = 7.4): 0.2617597
• Log P: 3.803302
• Molar Refractivity: 77.65 cm^3
• Polarizability: 29.659773 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds