2-​(3-​Hydroxyadamantan-​1-​yl)​-​2-​oxoacetic Acid - ≥95% , CAS No.709031-28-7

CAS: 709031-28-7 Cat. No.: O724760 Molecular Weight: 224.25 EC Number: 615-199-5 PubChem CID: 10466193

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2CC3(CC1CC(C2)(C3)O)C(=O)C(=O)O
• IUPAC Name: 2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid
• InChIKey: UDKIRRNUAXWHTO-UHFFFAOYSA-N
• INCHI: 1S/C12H16O4/c13-9(10(14)15)11-2-7-1-8(3-11)5-12(16,4-7)6-11/h7-8,16H,1-6H2,(H,14,15)
• Isomeric SMILES: C1C2CC3(CC1CC(C2)(C3)O)C(=O)C(=O)O
• PubChem CID: 10466193
• Molecular Weight: 224.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Alpha-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-keto acids and derivatives
• Alternative Parents: Tertiary alcohols Alpha-hydroxy ketones Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Alpha-keto acid - Tertiary alcohol - Cyclic alcohol - Alpha-hydroxy ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
• 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: 224.250 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 224.105 Da
• Monoisotopic Mass: 224.105 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 359.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1