methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate

• ChemBase ID: 155175
• Molecular Formular: C23H40O2
• Molecular Mass: 348.5625
• Monoisotopic Mass: 348.30283052
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C23H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h4-5,7-8,10-11H,3,6,9,12-22H2,1-2H3/b5-4-,8-7-,11-10-
• InChIKey: RXNIYBHTXVTSAK-YSTUJMKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• IUPAC Traditional name: methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• Synonyms: cis-13,16,19-Docosatrienoic acid methyl ester

Database IDs

• CAS Number: 108698-01-7
• MDL Number: MFCD00673448
• PubChem SID: 24893796; 162249313
• PubChem CID: 15748574

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.9841237
• LogD (pH = 7.4): 7.9841237
• Log P: 7.9841237
• Molar Refractivity: 112.8085 cm^3
• Polarizability: 43.18612 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (capillary GC)
• Empirical Formula (Hill Notation): C23H40O2

DETAILS

Sigma Aldrich - D3909

Packaging
Sealed ampule