4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid

• ChemBase ID: 105222
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CC1OC1CCCC(=O)O
• Canonical SMILES: CCCCC/C=C/C/C=C/C/C=C/CC1OC1CCCC(=O)O
• InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)
• InChIKey: VBQNSZQZRAGRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid
• IUPAC Traditional name: 4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid
• Synonyms: (±)5,6-EET; 5(6)-EpETrE; (±)5,6-EPOXYEICOSA-8Z,11Z,14Z-TRIENOIC ACID

Database IDs

• PubChem SID: 162105867
• PubChem CID: 5353351

CALCULATED PROPERTIES

• Acid pKa: 4.460852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.573452
• LogD (pH = 7.4): 2.8088102
• 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: -70°C

DETAILS

MP Biomedicals - 02159107

50 μg/ml ethanol