9-hydroperoxyoctadeca-10,12-dienoic acid

• ChemBase ID: 105229
• Molecular Formular: C18H32O4
• Molecular Mass: 312.44428
• Monoisotopic Mass: 312.2300595
• SMILES: CCCCC/C=C/C=C/C(CCCCCCCC(=O)O)OO
• Canonical SMILES: CCCCC/C=C/C=C/C(CCCCCCCC(=O)O)OO
• InChI: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)
• InChIKey: JGUNZIWGNMQSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroperoxyoctadeca-10,12-dienoic acid
• IUPAC Traditional name: 9-hydroperoxyoctadeca-10,12-dienoic acid
• Synonyms: 9(S)-HPODE; 9(S)-HYDROPEROXYOCTADECA-10E,12Z-DIENOIC ACID

Database IDs

• CAS Number: 29774-12-7
• PubChem SID: 162092295
• PubChem CID: 5282856

CALCULATED PROPERTIES

• Acid pKa: 4.676745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7572165
• LogD (pH = 7.4): 2.979352
• 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: -20°C

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02159129

Free Acid
Purity: >99%
50 μg/ml ethanol