Methyl 2,4-dioxo-6-phenylcyclohexanecarboxylate , CAS No.80035-52-5

CAS: 80035-52-5 Cat. No.: M1057090 Summenformel: C₁₄H₁₄O₄ Molekulargewicht: 246.27 PubChem CID: 2786945

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: COC(=O)C1C(CC(=O)CC1=O)C2=CC=CC=C2
• IUPAC Name: methyl 2,4-dioxo-6-phenylcyclohexane-1-carboxylate
• InChIKey: AUZLBHFNOOBPJL-UHFFFAOYSA-N
• INCHI: 1S/C14H14O4/c1-18-14(17)13-11(7-10(15)8-12(13)16)9-5-3-2-4-6-9/h2-6,11,13H,7-8H2,1H3
• Isomere SMILES: COC(=O)C1C(CC(=O)CC1=O)C2=CC=CC=C2
• PubChem CID: 2786945
• Molekulargewicht: 246.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 1,3-dicarbonyl compounds
          • Ebene6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: 1,3-dicarbonyl compounds
• Direct Parent: Beta-diketones
• Alternative Parents: Benzene and substituted derivatives Methyl esters Cyclic ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-diketone - Benzenoid - Monocyclic benzene moiety - Methyl ester - Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 246.260 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 246.089 Da
• Monoisotopic Mass: 246.089 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 355.000
• 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