2,4-Dibromopentanedioic acid , CAS No.3479-80-9

CAS: 3479-80-9 Cat. No.: D1334161 Summenformel: C₅H₆Br₂O₄ Molekulargewicht: 289.907 PubChem CID: 243873

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Specifications

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Namen und Kennungen

• Kanonisches Lächeln: C(C(C(=O)O)Br)C(C(=O)O)Br
• IUPAC Name: 2,4-dibromopentanedioic acid
• InChIKey: FLEQHNQKIXMLEH-UHFFFAOYSA-N
• INCHI: 1S/C5H6Br2O4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1H2,(H,8,9)(H,10,11)
• Isomere SMILES: C(C(C(=O)O)Br)C(C(=O)O)Br
• PubChem CID: 243873
• Molekulargewicht: 289.907

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Halogenated fatty acids
• Alternative Parents: Dicarboxylic acids and derivatives Alpha-halocarboxylic acids Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Halogenated fatty acid - Dicarboxylic acid or derivatives - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl bromide - Alkyl halide - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br).
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 289.910 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 289.861 Da
• Monoisotopic Mass: 287.863 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 152.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1