3-(Cyclohexylamino)-5,5-dimethylcyclohex-2-en-1-one , CAS No.1500-76-1

CAS: 1500-76-1 Cat. No.: C1058140 Molecular Weight: 221.34 PubChem CID: 137041

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(CC(=CC(=O)C1)NC2CCCCC2)C
• IUPAC Name: 3-(cyclohexylamino)-5,5-dimethylcyclohex-2-en-1-one
• InChIKey: BBRPUCDNSTWJAG-UHFFFAOYSA-N
• INCHI: 1S/C14H23NO/c1-14(2)9-12(8-13(16)10-14)15-11-6-4-3-5-7-11/h8,11,15H,3-7,9-10H2,1-2H3
• Isomeric SMILES: CC1(CC(=CC(=O)C1)NC2CCCCC2)C
• PubChem CID: 137041
• Molecular Weight: 221.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Cyclohexylamines Vinylogous amides Enamines Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexenone - Cyclohexylamine - Vinylogous amide - Secondary amine - Enamine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
• 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

Chemical and Physical Properties

• Molecular Weight: 221.340 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 221.178 Da
• Monoisotopic Mass: 221.178 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 298.000
• 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