cis-4-oxo-1,2-cyclopentanedicarboxylic acid diethyl ester - ≥97% , CAS No.156293-34-4

CAS: 156293-34-4 Cat. No.: C629707 Molecular Weight: 228.24 PubChem CID: 26967535

GRADE & PURITY ≥97%

Synonyms

cis-4-Oxo-1,2-cyclopentanedicarboxylic acid diethyl ester | 156293-34-4 | diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate | CHEMBL3746749 | MFCD27987042 | AS-52075 | P14307 | cis-4-Oxo-1,2-cyclopentanedicarboxylicaciddiethylester

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

cis-4-Oxo-1, 2-cyclopentanedicarboxylic acid diethyl ester | 156293-34-4 | diethyl (1S, 2R)-4-oxocyclopentane-1, 2-dicarboxylate | CHEMBL3746749 | MFCD27987042 | AS-52075 | P14307 | cis-4-Oxo-1, 2-cyclopentanedicarboxylicaciddiethylester

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CC(=O)CC1C(=O)OCC
• IUPAC Name: diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
• InChIKey: GRPKMLGYFVVOJS-DTORHVGOSA-N
• INCHI: 1S/C11H16O5/c1-3-15-10(13)8-5-7(12)6-9(8)11(14)16-4-2/h8-9H,3-6H2,1-2H3/t8-,9+
• Isomeric SMILES: CCOC(=O)[C@@H]1CC(=O)C[C@@H]1C(=O)OCC
• PubChem CID: 26967535
• Molecular Weight: 228.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Cyclic ketones Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Cyclic ketone - Ketone - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 228.240 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 228.1 Da
• Monoisotopic Mass: 228.1 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 269.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1