4-((tert-Butyldimethylsilyl)oxy)but-2-ynoic acid - ≥98% , CAS No.102245-65-8

CAS: 102245-65-8 Cat. No.: O730743 Peso molecular: 214.33 PubChem CID: 22478445

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)[Si](C)(C)OCC#CC(=O)O
• IUPAC Name: 4-[tert-butyl(dimethyl)silyl]oxybut-2-ynoic acid
• InChIKey: DNEAINNTXMYDFB-UHFFFAOYSA-N
• INCHI: 1S/C10H18O3Si/c1-10(2,3)14(4,5)13-8-6-7-9(11)12/h8H2,1-5H3,(H,11,12)
• Isómeros SMILES: CC(C)(C)[Si](C)(C)OCC#CC(=O)O
• PubChem CID: 22478445
• Peso molecular: 214.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Unsaturated fatty acids
• Alternative Parents: Trialkylheterosilanes Silyl ethers Organic metalloid salts Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Unsaturated fatty acid - Trialkylheterosilane - Silyl ether - Carboxylic acid derivative - Organoheterosilane - Carboxylic acid - Monocarboxylic acid or derivatives - Organic metalloid salt - Carbonyl group - Organosilicon compound - Organooxygen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as unsaturated fatty acids. These are fatty acids with a chain that contains at least one CC 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

Propiedades químicas y físicas

• Peso molecular: 214.330 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 214.103 Da
• Monoisotopic Mass: 214.103 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 275.000
• 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

XLogP3