Eicosanoic acid, 2-hydroxy-1,3-propanediyl ester , CAS No.60586-60-9

CAS: 60586-60-9 Cat. No.: E997986 Formule: C₄₃H₈₄O₅ Poids moléculaire: 681.100

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)O
• IUPAC Name: (2-hydroxy-3-icosanoyloxypropyl) icosanoate
• InChIKey: VFEKBHKRXKVKGN-UHFFFAOYSA-N
• INCHI: 1S/C43H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3
• Poids moléculaire: 681.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Glycerolipids
      • Subclass Diradylglycerols
        • Level5 Diacylglycerols
          • Level6 1,3-diacylglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Glycerolipids
• Subclass: Diradylglycerols
• Intermediate Tree Nodes: Diacylglycerols
• Direct Parent: 1,3-diacylglycerols
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-acyl-sn-glycerol - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Poids moléculaire: 681.100 g/mol
• XLogP3: 18.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 42
• Exact Mass: 680.632 Da
• Monoisotopic Mass: 680.632 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 597.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1