15-hydroperoxyicosa-5,8,11,13-tetraenoic acid

• ChemBase ID: 103347
• Molecular Formular: C20H32O4
• Molecular Mass: 336.46568
• Monoisotopic Mass: 336.2300595
• SMILES: CCCCCC(OO)/C=C/C=C/C/C=C/C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C=C/C/C=C/C/C=C/CCCC(=O)O)OO
• InChI: InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)
• InChIKey: BFWYTORDSFIVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
• IUPAC Traditional name: 15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
• Synonyms: 15(S)-hydroperoxy-5,8,11,13-eicosatetraenoic acid; 15(S)-HPETE

Database IDs

• CAS Number: 70981-96-3
• PubChem SID: 162090935
• PubChem CID: 5353287

CALCULATED PROPERTIES

• Acid pKa: 4.819772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.0437193
• LogD (pH = 7.4): 3.270566
• Log P: 5.805695
• Molar Refractivity: 102.8197 cm^3
• Polarizability: 38.420906 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02151416

Supplied as 50 μg/ml in ethanol.