13-hydroxyoctadeca-9,11-dienoic acid

• ChemBase ID: 105233
• Molecular Formular: C18H32O3
• Molecular Mass: 296.44488
• Monoisotopic Mass: 296.23514488
• SMILES: CCCCCC(O)/C=C/C=C/CCCCCCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C=C/CCCCCCCC(=O)O)O
• InChI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)
• InChIKey: HNICUWMFWZBIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-hydroxyoctadeca-9,11-dienoic acid
• IUPAC Traditional name: 13-hydroxyoctadeca-9,11-dienoic acid
• Synonyms: 13(S)-HODE; 13(S)-HYDROXYOCTADECA-9Z,11E-DIENOIC ACID; (±)13-HODE; (±)-13-HYDROXYOCTADECA-9Z,11E-DIENOIC ACID

Database IDs

• CAS Number: 29623-28-7; 73804-64-5
• PubChem SID: 162093331
• PubChem CID: 5282948

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5631323
• LogD (pH = 7.4): 2.809476
• 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 - 02159153

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

MP Biomedicals - 02159151

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