Ethyl 8-(3-iodophenyl)-8-oxooctanoate , CAS No.898777-36-1

CAS: 898777-36-1 Cat. No.: E1232182 Summenformel: C₁₆H₂₁IO₃ Molekulargewicht: 388.245 PubChem CID: 24727497

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)CCCCCCC(=O)C1=CC(=CC=C1)I

IUPAC Name

ethyl 8-(3-iodophenyl)-8-oxooctanoate

InChIKey

QAAFROJXIUATIC-UHFFFAOYSA-N

INCHI

1S/C16H21IO3/c1-2-20-16(19)11-6-4-3-5-10-15(18)13-8-7-9-14(17)12-13/h7-9,12H,2-6,10-11H2,1H3

Isomere SMILES

CCOC(=O)CCCCCCC(=O)C1=CC(=CC=C1)I

PubChem CID

24727497

Molekulargewicht

388.245

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Benzoyl derivatives Aryl alkyl ketones Iodobenzenes Fatty acid esters Aryl iodides Carboxylic acid esters Monocarboxylic acids and derivatives Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Iodobenzene - Halobenzene - Fatty acid ester - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl iodide - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoiodide - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 388.240 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 388.054 Da
• Monoisotopic Mass: 388.054 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 304.000
• 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