5-[(Cyclohexylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione , CAS No.15568-90-8

CAS: 15568-90-8 Cat. No.: C1263102 Molecular Weight: 253.3 PubChem CID: 3309412

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(OC(=O)C(=CNC2CCCCC2)C(=O)O1)C
• IUPAC Name: 5-[(cyclohexylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• InChIKey: GNIFEWGYEVZUTF-UHFFFAOYSA-N
• INCHI: 1S/C13H19NO4/c1-13(2)17-11(15)10(12(16)18-13)8-14-9-6-4-3-5-7-9/h8-9,14H,3-7H2,1-2H3
• Isomeric SMILES: CC1(OC(=O)C(=CNC2CCCCC2)C(=O)O1)C
• PubChem CID: 3309412
• Molecular Weight: 253.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: Cyclohexylamines Dicarboxylic acids and derivatives 1,3-dioxanes Vinylogous amides Enoate esters Lactones Amino acids and derivatives Oxacyclic compounds Enamines Dialkylamines Allylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Ketal - Cyclohexylamine - Meta-dioxane - Dicarboxylic acid or derivatives - Enoate ester - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Allylamine - Secondary aliphatic amine - Enamine - Oxacycle - Secondary amine - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• 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: 253.290 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 253.131 Da
• Monoisotopic Mass: 253.131 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 358.000
• 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