3-(Ethoxycarbonyl)-4-oxopentanoic acid - ≥95% , CAS No.42161-03-5

CAS: 42161-03-5 Cat. No.: E952530 Molecular Weight: 188.180

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CC(=O)O)C(=O)C
• IUPAC Name: 3-ethoxycarbonyl-4-oxopentanoic acid
• InChIKey: IEMQIKPUEXYLRF-UHFFFAOYSA-N
• INCHI: 1S/C8H12O5/c1-3-13-8(12)6(5(2)9)4-7(10)11/h6H,3-4H2,1-2H3,(H,10,11)
• Molecular Weight: 188.180

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Short-chain keto acids and derivatives Fatty acid esters Branched fatty acids Beta-keto acids and derivatives Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma-keto acid - Beta-keto acid - Branched fatty acid - Fatty acid ester - Short-chain keto acid - Dicarboxylic acid or derivatives - Fatty acyl - 1,3-dicarbonyl compound - Carboxylic acid ester - Ketone - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 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: 188.180 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 188.068 Da
• Monoisotopic Mass: 188.068 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 221.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1