(2S,4E)-5-Chloro-N,N-dimethyl-2-(1-methylethyl)-4-pentenamide - ≥98% , CAS No.324519-68-8

CAS: 324519-68-8 Cat. No.: S1360281 PubChem CID: 45073758

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C(CC=CCl)C(=O)N(C)C
• IUPAC Name: (E,2S)-5-chloro-N,N-dimethyl-2-propan-2-ylpent-4-enamide
• InChIKey: MFPMAEZQAUDONN-IWGCBNPKSA-N
• INCHI: 1S/C10H18ClNO/c1-8(2)9(6-5-7-11)10(13)12(3)4/h5,7-9H,6H2,1-4H3/b7-5+/t9-/m0/s1
• Isomeric SMILES: CC(C)[C@H](C/C=C/Cl)C(=O)N(C)C
• PubChem CID: 45073758

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl amines
• Alternative Parents: Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Vinyl chlorides Chloroalkenes Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-amine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Carboxylic acid derivative - Chloroalkene - Vinyl chloride - Vinyl halide - Haloalkene - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Amine - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
• 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: 203.710 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 203.108 Da
• Monoisotopic Mass: 203.108 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 187.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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