4-[Hydroxy(methyl)phosphoryl]-2-oxobutanoic acid , CAS No.2783936

CAS: 2783936 Cat. No.: H940541 Summenformel: C₅H₉O₅P Molekulargewicht: 180.100

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: CP(=O)(CCC(=O)C(=O)O)O
• IUPAC Name: 4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid
• InChIKey: YJTNHDYMQPHXFO-UHFFFAOYSA-N
• INCHI: 1S/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)
• Molekulargewicht: 180.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Keto acids and derivatives
      • Subclass Short-chain keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Keto acids and derivatives
• Subclass: Short-chain keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Short-chain keto acids and derivatives
• Alternative Parents: Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Short-chain keto acid - Alpha-keto acid - Alpha-hydroxy ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
• External Descriptors: 2-oxo monocarboxylic acid

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: 180.100 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 180.019 Da
• Monoisotopic Mass: 180.019 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 221.000
• 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