8-hydroxyicosa-5,9,11,14-tetraenoic acid

• ChemBase ID: 103345
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: CCCCC/C=C/C/C=C/C=C/C(O)C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCC/C=C/C/C=C/C=C/C(C/C=C/CCCC(=O)O)O
• InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)
• InChIKey: NLUNAYAEIJYXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxyicosa-5,9,11,14-tetraenoic acid
• IUPAC Traditional name: 8-hydroxyicosa-5,9,11,14-tetraenoic acid
• Synonyms: 8(S)-hydroxy-5,9,11,14-eicosatetraenoic acid; 8(S)-HETE

Database IDs

• CAS Number: 98462-03-4
• PubChem SID: 162103294
• PubChem CID: 5353363

CALCULATED PROPERTIES

• Acid pKa: 4.676901
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.47331
• LogD (pH = 7.4): 2.6954656
• Log P: 5.35636
• Molar Refractivity: 101.4695 cm^3
• Polarizability: 37.740055 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02151409

Supplied as 50 μg/ml in ethanol