icosa-5,8,11-triynoic acid

• ChemBase ID: 105221
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: CCCCCCCCC#CCC#CCC#CCCCC(=O)O
• Canonical SMILES: CCCCCCCCC#CCC#CCC#CCCCC(=O)O
• InChI: InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22)
• InChIKey: OWYNLPMPYBYKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icosa-5,8,11-triynoic acid
• IUPAC Traditional name: 5,8,11-eicosatriynoic acid
• Synonyms: 5,8,11-EICOSATRIYNOIC ACID

Database IDs

• CAS Number: 13488-22-7
• PubChem SID: 162092524
• PubChem CID: 1781

CALCULATED PROPERTIES

• Acid pKa: 4.0834827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3594623
• LogD (pH = 7.4): 3.6797287
• Log P: 6.7889776
• Molar Refractivity: 93.5718 cm^3
• Polarizability: 34.78709 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159106

(ETI)
Purity: 98%
Specific lipoxygenase inhibitor.

REFERENCES

• Salari, H., et al., Prostagland. Leukotrienes Med., 13: 53 (1984).
• Hammarstrom, S., Biochim. Biophys. Acta., 477: 517 (1977).
• Hammarstrom, S., et