(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoic acid sodium

• ChemBase ID: 132144
• Molecular Formular: C18H28NaO2
• Molecular Mass: 299.40349
• Monoisotopic Mass: 299.19869942
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O.[Na]
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O.[Na]
• InChI: InChI=1S/C18H28O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20);/b4-3+,7-6+,10-9+,13-12+
• InChIKey: ZSPQZCFOBCDKNR-NZNZRORWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoic acid sodium
• IUPAC Traditional name: (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoic acid sodium
• Synonyms: Stearidonic acid; cis-6,9,12,15-Octadecatetraenoic acid sodium salt

Database IDs

• CAS Number: 115610-41-8
• MDL Number: MFCD00079200
• PubChem SID: 162226421
• PubChem CID: 71308522

CALCULATED PROPERTIES

• Acid pKa: 4.922493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0190783
• LogD (pH = 7.4): 3.256
• Log P: 5.6980333
• Molar Refractivity: 90.752 cm^3
• Polarizability: 33.45659 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C