ethyl (Z)-2-cyano-3-ethoxybut-2-enoate , CAS No.64046-50-0

CAS: 64046-50-0 Cat. No.: E1007229 Molecular Weight: 183.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCO/C(=C(/C#N)\C(=O)OCC)/C
• IUPAC Name: ethyl (Z)-2-cyano-3-ethoxybut-2-enoate
• InChIKey: YKXFOGAYPIPTKF-FPLPWBNLSA-N
• INCHI: 1S/C9H13NO3/c1-4-12-7(3)8(6-10)9(11)13-5-2/h4-5H2,1-3H3/b8-7-
• Molecular Weight: 183.200

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: Vinylogous esters Enoate esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - 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: 183.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 183.09 Da
• Monoisotopic Mass: 183.09 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 259.000
• 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: 1