18-((2,5-Dioxopyrrolidin-1-yl)oxy)-18-oxooctadecanoic acid - ≥95% , CAS No.146004-84-4

CAS: 146004-84-4 Cat. No.: D985907 Peso molecular: 411.5 PubChem CID: 15289551

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)N(C1=O)OC(=O)CCCCCCCCCCCCCCCCC(=O)O
• IUPAC Name: 18-(2,5-dioxopyrrolidin-1-yl)oxy-18-oxooctadecanoic acid
• InChIKey: INOQSIYQNSSVBB-UHFFFAOYSA-N
• INCHI: 1S/C22H37NO6/c24-19-17-18-20(25)23(19)29-22(28)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-21(26)27/h1-18H2,(H,26,27)
• Isómeros SMILES: C1CC(=O)N(C1=O)OC(=O)CCCCCCCCCCCCCCCCC(=O)O
• PubChem CID: 15289551
• Peso molecular: 411.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty acids
• Alternative Parents: Heterocyclic fatty acids Amino fatty acids Pyrrolidine-2-ones Dicarboxylic acids and derivatives Dicarboximides Lactams Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Long-chain fatty acid - Amino fatty acid - Heterocyclic fatty acid - Dicarboxylic acid or derivatives - 2-pyrrolidone - Pyrrolidone - Dicarboximide - Pyrrolidine - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
• 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

Propiedades químicas y físicas

• Peso molecular: 411.500 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 19
• Exact Mass: 411.262 Da
• Monoisotopic Mass: 411.262 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 503.000
• 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