3-[(13Z)-docos-13-enoyloxy]-2-hydroxypropyl (13Z)-docos-13-enoate

• ChemBase ID: 131681
• Molecular Formular: C47H88O5
• Molecular Mass: 733.19862
• Monoisotopic Mass: 732.66317592
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O
• InChI: InChI=1S/C47H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45,48H,3-16,21-44H2,1-2H3/b19-17-,20-18-
• InChIKey: CBTMTZFHKUDGSX-CLFAGFIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(13Z)-docos-13-enoyloxy]-2-hydroxypropyl (13Z)-docos-13-enoate
• IUPAC Traditional name: 3-[(13Z)-docos-13-enoyloxy]-2-hydroxypropyl (13Z)-docos-13-enoate
• Synonyms: 1,3-Di(cis-13-docosenoyl)-rac-glycerol; 1,3-Dierucin

Database IDs

• CAS Number: 128389-74-2
• PubChem SID: 162225958; 24893850
• PubChem CID: 16219247

CALCULATED PROPERTIES

• Acid pKa: 13.631222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 16.614075
• LogD (pH = 7.4): 16.614075
• Log P: 16.614075
• Molar Refractivity: 225.1441 cm^3
• Polarizability: 89.007866 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 44
• 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

Product Information

• Purity: ≥99% (TLC)
• Impurities: 1,2-isomer, essentially free