Diethyl (4-cyanophenyl)propanedioate - ≥95% , CAS No.201404-26-4

CAS: 201404-26-4 Cat. No.: D1349986 Formule: C₁₄H₁₅NO₄ Poids moléculaire: 261.269 PubChem CID: 11737076

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CCOC(=O)C(C1=CC=C(C=C1)C#N)C(=O)OCC
• IUPAC Name: diethyl 2-(4-cyanophenyl)propanedioate
• InChIKey: XKGWMWFGOLJWRZ-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO4/c1-3-18-13(16)12(14(17)19-4-2)11-7-5-10(9-15)6-8-11/h5-8,12H,3-4H2,1-2H3
• Isomères SMILES: CCOC(=O)C(C1=CC=C(C=C1)C#N)C(=O)OCC
• PubChem CID: 11737076
• Poids moléculaire: 261.269

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Benzonitriles Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carboxylic acid esters Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Benzonitrile - Monocyclic benzene moiety - Benzenoid - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Cyanide - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 261.269 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 261.1 Da
• Monoisotopic Mass: 261.1 Da
• Topological Polar Surface Area: 76.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 345.000
• 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