tert-Butyl (R)-6-Cyano-5-hydroxy-3-oxohexanoate - ≥95% , CAS No.125988-01-4

CAS: 125988-01-4 Cat. No.: T690973 Molecular Weight: 227.26 PubChem CID: 9794547

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CC(=O)CC(CC#N)O
• IUPAC Name: tert-butyl (5R)-6-cyano-5-hydroxy-3-oxohexanoate
• InChIKey: CCQZKUWBWPJBPY-MRVPVSSYSA-N
• INCHI: 1S/C11H17NO4/c1-11(2,3)16-10(15)7-9(14)6-8(13)4-5-12/h8,13H,4,6-7H2,1-3H3/t8-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)CC(=O)C[C@@H](CC#N)O
• PubChem CID: 9794547
• Molecular Weight: 227.26

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 Beta-hydroxy ketones 1,3-dicarbonyl compounds Secondary alcohols Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - Beta-hydroxy ketone - Fatty acyl - 1,3-dicarbonyl compound - Carboxylic acid ester - Ketone - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Hydrocarbon derivative - Organic oxide - Cyanide - Alcohol - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - 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: 227.260 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 227.116 Da
• Monoisotopic Mass: 227.116 Da
• Topological Polar Surface Area: 87.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 308.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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