2-[3-Methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid - ≥95% , CAS No.86023-17-8

CAS: 86023-17-8 Cat. No.: M1030332 Molecular Weight: 215.200 EC Number: 685-037-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1CC(=O)C(C1C[N+](=O)[O-])CC(=O)O
• IUPAC Name: 2-[3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid
• InChIKey: YPCIKCQPODDZAT-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO5/c1-5-2-8(11)6(3-9(12)13)7(5)4-10(14)15/h5-7H,2-4H2,1H3,(H,12,13)
• Molecular Weight: 215.200

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: Iridoids and derivatives
• Alternative Parents: Monocyclic monoterpenoids Cyclic ketones C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: 11-noriridane monoterpenoid - Monocyclic monoterpenoid - Ketone - C-nitro compound - Organic nitro compound - Cyclic ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic salt - Organic nitrogen compound - Organic oxygen compound - Organic cation - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.
• 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: 215.200 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 215.079 Da
• Monoisotopic Mass: 215.079 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 295.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1