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

CAS: 80035-52-5 Cat. No.: M1057090 분자식: C₁₄H₁₄O₄ 분자량: 246.27 PubChem CID: 2786945

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: COC(=O)C1C(CC(=O)CC1=O)C2=CC=CC=C2
• PubChem CID: 2786945
• 분자량: 246.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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