Trichostatic acid , CAS No.114127-17-2

CAS: 114127-17-2 Cat. No.: T929375 Molecular Weight: 287.350

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(/C=C(\C)/C=C/C(=O)O)C(=O)C1=CC=C(C=C1)N(C)C
• IUPAC Name: (2E,4E)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid
• InChIKey: VKEITMNFEJHFCX-WKWSCTOISA-N
• INCHI: 1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+
• Molecular Weight: 287.350

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Medium-chain fatty acids Dialkylarylamines Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Methyl-branched fatty acids Amino fatty acids Unsaturated fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Benzoyl - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Medium-chain fatty acid - Dialkylarylamine - Aryl alkyl ketone - Amino fatty acid - Branched fatty acid - Methyl-branched fatty acid - Monocyclic benzene moiety - Unsaturated fatty acid - Fatty acyl - Fatty acid - Benzenoid - Amino acid - Tertiary amine - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: alpha,beta-unsaturated monocarboxylic acid - 7-oxo monocarboxylic acid

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: 287.350 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 287.152 Da
• Monoisotopic Mass: 287.152 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 429.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1