9-hydroxyoctadeca-10,12-dienoic acid

• ChemBase ID: 105232
• Molecular Formular: C18H32O3
• Molecular Mass: 296.44488
• Monoisotopic Mass: 296.23514488
• SMILES: CCCCC/C=C/C=C/C(O)CCCCCCCC(=O)O
• Canonical SMILES: CCCCC/C=C/C=C/C(CCCCCCCC(=O)O)O
• InChI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)
• InChIKey: NPDSHTNEKLQQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxyoctadeca-10,12-dienoic acid
• IUPAC Traditional name: 9-hydroxyoctadeca-10,12-dienoic acid
• Synonyms: (±)9-HODE; (±)-9-HYDROXYOCTADECA-10E,12Z,DIENOIC ACID; 9(S)-HODE; 9(S)-HYDROXYOCTADECA-10E,12Z-DIENOIC ACID

Database IDs

• CAS Number: 73543-67-6
• PubChem SID: 162092581
• PubChem CID: 5282945

CALCULATED PROPERTIES

• Acid pKa: 4.6767454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.307881
• LogD (pH = 7.4): 2.5300376
• Log P: 5.191066
• Molar Refractivity: 90.0343 cm^3
• Polarizability: 34.529655 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C; -70°C

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02159150

Purity: >99%
50 μg/ml ethanol

MP Biomedicals - 02159149

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