1-Dodecyl-1H-pyrrole-2， 5-dione - ≥95% , CAS No.17616-03-4

CAS: 17616-03-4 Cat. No.: D768821 Molecular Weight: 265.39 PubChem CID: 87191

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCN1C(=O)C=CC1=O
• IUPAC Name: 1-dodecylpyrrole-2,5-dione
• InChIKey: SJLLJZNSZJHXQN-UHFFFAOYSA-N
• INCHI: 1S/C16H27NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(17)19/h12-13H,2-11,14H2,1H3
• Isomeric SMILES: CCCCCCCCCCCCN1C(=O)C=CC1=O
• PubChem CID: 87191
• Molecular Weight: 265.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Maleimides
• Alternative Parents: N-substituted carboxylic acid imides Pyrrolines Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Maleimide - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Pyrroline - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as maleimides. These are compounds containing a 2,5-pyrroledione moiety.
• 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: 265.390 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 265.204 Da
• Monoisotopic Mass: 265.204 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 292.000
• 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