Trinexapac - ≥95% , CAS No.143294-89-7

CAS: 143294-89-7 Cat. No.: T1039384 EC Number: 806-797-9 PubChem CID: 14371531

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC1C(=C2C(=O)CC(CC2=O)C(=O)O)O
• IUPAC Name: 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylic acid
• InChIKey: DFFWZNDCNBOKDI-UHFFFAOYSA-N
• INCHI: 1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)
• Isomeric SMILES: C1CC1C(=C2C(=O)CC(CC2=O)C(=O)O)O
• Alternate CAS: 104273-73-6,143294-89-7
• PubChem CID: 14371531
• MeSH Entry Terms: trinexapac

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Vinylogous acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Vinylogous acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinylogous acids
• Alternative Parents: Cyclic ketones Monocarboxylic acids and derivatives Enols Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Vinylogous acid - Cyclic ketone - Ketone - Monocarboxylic acid or derivatives - Enol - Carboxylic acid - Carboxylic acid derivative - 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 vinylogous acids. These are organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.
• 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: 224.210 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 224.068 Da
• Monoisotopic Mass: 224.068 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 383.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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