Methyl 4-cyanocubane-1-carboxylate - ≥97% , CAS No.24539-26-2

CAS: 24539-26-2 Cat. No.: M1249968 Molecular Weight: 187.19 PubChem CID: 59462029

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C12C3C4C1C5C2C3C45C#N
• IUPAC Name: methyl 4-cyanocubane-1-carboxylate
• InChIKey: YJWWJLDCZLPNDS-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO2/c1-14-9(13)11-6-3-7(11)5-8(11)4(6)10(3,5)2-12/h3-8H,1H3
• Isomeric SMILES: COC(=O)C12C3C4C1C5C2C3C45C#N
• PubChem CID: 59462029
• Molecular Weight: 187.19

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: Monoterpenoids
• Alternative Parents: Methyl esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Nopinane monoterpenoid - Monoterpenoid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Cyanide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as monoterpenoids. These are compounds containing a chain of two isoprene units.
• 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: 187.190 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 187.063 Da
• Monoisotopic Mass: 187.063 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 411.000
• 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