5-(4-Chloro-3-methylphenyl)-3-methyl-5-oxopentanoic acid , CAS No.845781-51-3

CAS: 845781-51-3 Cat. No.: C1270490 Molecular Weight: 254.71 PubChem CID: 2757695

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)C(=O)CC(C)CC(=O)O)Cl
• IUPAC Name: 5-(4-chloro-3-methylphenyl)-3-methyl-5-oxopentanoic acid
• InChIKey: RBBINHLKLWICQE-UHFFFAOYSA-N
• INCHI: 1S/C13H15ClO3/c1-8(6-13(16)17)5-12(15)10-3-4-11(14)9(2)7-10/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
• Isomeric SMILES: CC1=C(C=CC(=C1)C(=O)CC(C)CC(=O)O)Cl
• PubChem CID: 2757695
• Molecular Weight: 254.71

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: Butyrophenones Medium-chain fatty acids Benzoyl derivatives Aryl alkyl ketones Toluenes Methyl-branched fatty acids Halogenated fatty acids Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Medium-chain fatty acid - Branched fatty acid - Chlorobenzene - Halobenzene - Methyl-branched fatty acid - Toluene - Halogenated fatty acid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Fatty acid - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - 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: 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: 254.710 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 254.071 Da
• Monoisotopic Mass: 254.071 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 290.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1