13-hydroperoxyoctadeca-9,11-dienoic acid

• ChemBase ID: 105230
• Molecular Formular: C18H32O4
• Molecular Mass: 312.44428
• Monoisotopic Mass: 312.2300595
• SMILES: CCCCCC(OO)/C=C/C=C/CCCCCCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C=C/CCCCCCCC(=O)O)OO
• InChI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)
• InChIKey: JDSRHVWSAMTSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-hydroperoxyoctadeca-9,11-dienoic acid
• IUPAC Traditional name: 13-hydroperoxyoctadeca-9,11-dienoic acid
• Synonyms: 13(S)-HPODE; 13(S)-HYDROPEROXYOCTADECA-9Z,11E-DIENOIC ACID

Database IDs

• CAS Number: 33964-75-9
• PubChem SID: 162092296
• PubChem CID: 5353275

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.0124674
• LogD (pH = 7.4): 3.25879
• Log P: 5.640401
• Molar Refractivity: 91.3845 cm^3
• Polarizability: 35.219887 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -70°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159130

Free Acid
Purity: 98%
50 μg/ml ethanol