Poly(3-(5-carboxypentyl)thiophene-2,5-diyl) - ≥95% , CAS No.22053-93-6

CAS: 22053-93-6 Cat. No.: P1028186 Molecular Weight: 198.28 PubChem CID: 24722734

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CSC=C1CCCCCC(=O)O
• IUPAC Name: 6-thiophen-3-ylhexanoic acid
• InChIKey: RRMBURAUBFTQEY-UHFFFAOYSA-N
• INCHI: 1S/C10H14O2S/c11-10(12)5-3-1-2-4-9-6-7-13-8-9/h6-8H,1-5H2,(H,11,12)
• Isomeric SMILES: C1=CSC=C1CCCCCC(=O)O
• PubChem CID: 24722734
• Molecular Weight: 198.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Heterocyclic fatty acids Thiophenes Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Medium-chain fatty acid - Heterocyclic fatty acid - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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: 198.280 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 198.071 Da
• Monoisotopic Mass: 198.071 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 159.000
• 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