12-hydroxyheptadeca-5,8,10-trienoic acid

• ChemBase ID: 103348
• Molecular Formular: C17H28O3
• Molecular Mass: 280.40242
• Monoisotopic Mass: 280.20384476
• SMILES: CCCCCC(O)/C=C/C=C/C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C=C/C/C=C/CCCC(=O)O)O
• InChI: InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)
• InChIKey: KUKJHGXXZWHSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-hydroxyheptadeca-5,8,10-trienoic acid
• IUPAC Traditional name: 12-hydroxyheptadeca-5,8,10-trienoic acid
• Synonyms: 12 (S)-HHT; 12-HYDROXY-HEPTA-DECATRIENOIC ACID

Database IDs

• CAS Number: 54397-84-1
• PubChem SID: 162090673
• PubChem CID: 5312765

CALCULATED PROPERTIES

• Acid pKa: 4.889631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.679468
• LogD (pH = 7.4): 1.9125578
• Log P: 4.3845754
• Molar Refractivity: 86.5499 cm^3
• Polarizability: 32.44671 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 95-98%

DETAILS

MP Biomedicals - 02151417

Supplied as 50 μg/ml in absolute ethanol
Purity 95-98%