2-amino-4-hexyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile , CAS No.332045-52-0

CAS: 332045-52-0 Cat. No.: A1252208 Molecular Weight: 302.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCCCCC1C(=C(OC2=C1C(=O)CC(C2)(C)C)N)C#N
• IUPAC Name: 2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
• InChIKey: RNXHADDNDXRCHU-UHFFFAOYSA-N
• INCHI: 1S/C18H26N2O2/c1-4-5-6-7-8-12-13(11-19)17(20)22-15-10-18(2,3)9-14(21)16(12)15/h12H,4-10,20H2,1-3H3
• Molecular Weight: 302.4

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: Pyrans Vinylogous esters Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cyclohexenone - Pyran - Vinylogous ester - Ketene acetal or derivatives - Carbonitrile - Nitrile - Organoheterocyclic compound - Oxacycle - Cyanide - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic 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: 302.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 302.199 Da
• Monoisotopic Mass: 302.199 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 575.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1