(E)-Methyl 2-((dimethylamino)methylene)-3-oxobutanoate - ≥97% , CAS No.203186-56-5

CAS: 203186-56-5 Cat. No.: M728222 Molecular Weight: 171.19 PubChem CID: 15084433

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)C(=CN(C)C)C(=O)OC
• IUPAC Name: methyl (2E)-2-(dimethylaminomethylidene)-3-oxobutanoate
• InChIKey: RPFZLULJSPXVDO-FNORWQNLSA-N
• INCHI: 1S/C8H13NO3/c1-6(10)7(5-9(2)3)8(11)12-4/h5H,1-4H3/b7-5+
• Isomeric SMILES: CC(=O)/C(=C\N(C)C)/C(=O)OC
• PubChem CID: 15084433
• Molecular Weight: 171.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters Alpha-branched alpha,beta-unsaturated ketones Vinylogous amides Methyl esters Enones Enoate esters Acryloyl compounds Trialkylamines Ketones Amino acids and derivatives Monocarboxylic acids and derivatives Enamines Allylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - Fatty acyl - Alpha-branched alpha,beta-unsaturated-ketone - Acryloyl-group - Enone - Methyl ester - Vinylogous amide - Alpha,beta-unsaturated ketone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Ketone - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Allylamine - Enamine - Carboxylic acid derivative - Amine - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• 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: 171.190 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 171.09 Da
• Monoisotopic Mass: 171.09 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 218.000
• 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