(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid sodium

• ChemBase ID: 131342
• Molecular Formular: C20H34NaO2
• Molecular Mass: 329.47253
• Monoisotopic Mass: 329.24564961
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O.[Na]
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O.[Na]
• InChI: InChI=1S/C20H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22);/b4-3-,7-6-,10-9-
• InChIKey: NHMHXNUWLUOYFC-IFNWOZJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11Z,14Z,17Z)-icosa-11,14,17-trienoic acid sodium
• IUPAC Traditional name: eicosatrienoic acid sodium
• Synonyms: cis-11,14,17-Eicosatrienoic acid sodium salt

Database IDs

• CAS Number: 103302-16-5
• MDL Number: MFCD00070077
• PubChem SID: 162225620; 24894558
• PubChem CID: 16219318

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.293287
• LogD (pH = 7.4): 4.534152
• Log P: 6.9490924
• Molar Refractivity: 98.8374 cm^3
• Polarizability: 37.38399 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C