(1E,4E)-1-(dimethylamino)-5-(2-furyl)penta-1,4-dien-3-one , CAS No.109482-98-6

CAS: 109482-98-6 Cat. No.: E1270389 PubChem CID: 10976315

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)C=CC(=O)C=CC1=CC=CO1
• IUPAC Name: (1E,4E)-1-(dimethylamino)-5-(furan-2-yl)penta-1,4-dien-3-one
• InChIKey: STTKYJIVUBORTF-BSWSSELBSA-N
• INCHI: 1S/C11H13NO2/c1-12(2)8-7-10(13)5-6-11-4-3-9-14-11/h3-9H,1-2H3/b6-5+,8-7+
• Isomeric SMILES: CN(C)/C=C/C(=O)/C=C/C1=CC=CO1
• PubChem CID: 10976315

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Vinylogous amides Furans Enones Acryloyl compounds Trialkylamines Ketones Oxacyclic compounds Enamines Allylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acryloyl-group - Enone - Furan - Alpha,beta-unsaturated ketone - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ketone - Oxacycle - Enamine - Allylamine - Carbonyl group - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• 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: 191.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 191.095 Da
• Monoisotopic Mass: 191.095 Da
• Topological Polar Surface Area: 33.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 244.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1