sodium (Z)-1-cyano-3-ethoxy-3-oxoprop-1-en-2-olate , CAS No.1553928-48-5

CAS: 1553928-48-5 Cat. No.: S986521 Molecular Weight: 163.110

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)/C(=C/C#N)/[O-].[Na+]
• IUPAC Name: sodium;(Z)-1-cyano-3-ethoxy-3-oxoprop-1-en-2-olate
• InChIKey: UJIPHZNUWCAKEM-FBZPGIPVSA-M
• INCHI: 1S/C6H7NO3.Na/c1-2-10-6(9)5(8)3-4-7;/h3,8H,2H2,1H3;/q;+1/p-1/b5-3-
• Molecular Weight: 163.110

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Enoate esters Nitriles Monocarboxylic acids and derivatives Enolates Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid derivative - Enolate - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic alkali metal salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Cyanide - Organic oxide - Organic salt - Organic sodium salt - Organic oxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Chemical and Physical Properties

• Molecular Weight: 163.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 163.025 Da
• Monoisotopic Mass: 163.025 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 203.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3