4-[(Acetylamino)methyl]cyclohexanecarboxylic acid , CAS No.20704-66-9

CAS: 20704-66-9 Cat. No.: A1065341 Summenformel: C₁₀H₁₇NO₃ Molekulargewicht: 199.250 EG-Nummer: EINECS233-965-3

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: CC(=O)NCC1CCC(CC1)C(=O)O
• IUPAC Name: 4-(acetamidomethyl)cyclohexane-1-carboxylic acid
• InChIKey: IFYATEIGOYKKKS-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h8-9H,2-6H2,1H3,(H,11,12)(H,13,14)
• Molekulargewicht: 199.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Ebene5 Carboxylic acid amides
          • Ebene6 Acetamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: Acetamides
• Alternative Parents: Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Acetamide - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl 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: 199.250 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 199.121 Da
• Monoisotopic Mass: 199.121 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 219.000
• 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