22-Methoxy-22-oxodocosanoic acid - ≥98% , CAS No.7511-30-0

CAS: 7511-30-0 Cat. No.: M996347 Molecular Weight: 384.6 PubChem CID: 347361

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O
• IUPAC Name: 22-methoxy-22-oxodocosanoic acid
• InChIKey: VLADQLCDUQNNNZ-UHFFFAOYSA-N
• INCHI: 1S/C23H44O4/c1-27-23(26)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-21H2,1H3,(H,24,25)
• Isomeric SMILES: COC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O
• PubChem CID: 347361
• Molecular Weight: 384.6

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: Very long-chain fatty acids
• Alternative Parents: Fatty acid methyl esters Dicarboxylic acids and derivatives Methyl esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Very long-chain fatty acid - Fatty acid methyl ester - Fatty acid ester - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 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: 384.600 g/mol
• XLogP3: 8.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 22
• Exact Mass: 384.324 Da
• Monoisotopic Mass: 384.324 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 341.000
• 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