12-hydroxyicosa-5,8,10,14-tetraenoic acid

• ChemBase ID: 103346
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: CCCCC/C=C/CC(O)/C=C/C=C/C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCC/C=C/CC(/C=C/C=C/C/C=C/CCCC(=O)O)O
• InChI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)
• InChIKey: ZNHVWPKMFKADKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-hydroxyicosa-5,8,10,14-tetraenoic acid
• IUPAC Traditional name: 12-hete
• Synonyms: 12(S)-hydroxy-eicosatetraenoic acid; 12(S)-HETE

Database IDs

• CAS Number: 54397-83-0
• PubChem SID: 162090672
• PubChem CID: 5353272

CALCULATED PROPERTIES

• Acid pKa: 4.889631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6512523
• LogD (pH = 7.4): 2.8843422
• 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

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02151412

Supplied as 50 µg/ml in ethanol
Purity: 99%