13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid

• ChemBase ID: 105224
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: CCCCCC1OC1C/C=C/C/C=C/C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCCC1OC1C/C=C/C/C=C/C/C=C/CCCC(=O)O
• InChI: InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)
• InChIKey: JBSCUHKPLGKXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid
• IUPAC Traditional name: 13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid
• Synonyms: (±)14,15-EET; 14(15)-EpETrE; (±)14,15-EPOXYEICOSA-5Z,8Z,11Z-TRIENOIC ACID

Database IDs

• CAS Number: 81276-03-1
• PubChem SID: 162093583
• PubChem CID: 5353279

CALCULATED PROPERTIES

• Acid pKa: 4.819772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8871984
• LogD (pH = 7.4): 3.114066
• Log P: 5.6491737
• Molar Refractivity: 98.3583 cm^3
• Polarizability: 37.31892 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159110

Purity: 98%
Free Acid
50 μg/ml ethanol