Ketopinic acid - ≥95% , CAS No.464-78-8

CAS: 464-78-8 Cat. No.: B300269 Molecular Weight: 182.22

GRADE & PURITY ≥95%

Synonyms

Ketopinic acid|464-78-8|7,7-Dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid|6994-94-1|Bicyclo[2.2.1]heptane-1-carboxylic acid, 7,7-dimethyl-2-oxo-|(+)-Ketopic acid|NSC169208|Bicyclo[2.2.1]heptane-1-carboxylicacid, 7,7-dimethyl-2-oxo-|ChemDiv2_000707

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ketopinic acid | 464-78-8 | 7, 7-Dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid | 6994-94-1 | Bicyclo[2.2.1]heptane-1-carboxylic acid, 7, 7-dimethyl-2-oxo- | (+)-Ketopic acid | NSC169208 | Bicyclo[2.2.1]heptane-1-carboxylicacid, 7, 7-dimethyl-2-oxo- | ChemDiv2_000707

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488189361
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189361
• Canonical Smiles: CC1(C2CCC1(C(=O)C2)C(=O)O)C
• IUPAC Name: 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
• InChIKey: WDODWBQJVMBHCO-UHFFFAOYSA-N
• INCHI: 1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)
• Isomeric SMILES: CC1(C2CCC1(C(=O)C2)C(=O)O)C
• Molecular Weight: 182.22
• Reaxy-Rn: 2210078
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210078&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bicyclic monoterpenoid - Bornane monoterpenoid - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 182.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 182.094 Da
• Monoisotopic Mass: 182.094 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 293.000
• 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