(E)-4-oxo-6-phenyl-5-hexenoic acid , CAS No.121365-22-8

CAS: 121365-22-8 Cat. No.: E1307354 Molecular Weight: 204.22 PubChem CID: 1472182

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C=CC(=O)CCC(=O)O
• IUPAC Name: (E)-4-oxo-6-phenylhex-5-enoic acid
• InChIKey: WHJRPMKIJXEPDG-VOTSOKGWSA-N
• INCHI: 1S/C12H12O3/c13-11(8-9-12(14)15)7-6-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15)/b7-6+
• Isomeric SMILES: C1=CC=C(C=C1)/C=C/C(=O)CCC(=O)O
• PubChem CID: 1472182
• Molecular Weight: 204.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Medium-chain keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Medium-chain keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain keto acids and derivatives
• Alternative Parents: Styrenes Gamma-keto acids and derivatives Unsaturated fatty acids Enones Acryloyl compounds Ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Medium-chain keto acid - Styrene - Gamma-keto acid - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Unsaturated fatty acid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
• 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: 204.220 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 204.079 Da
• Monoisotopic Mass: 204.079 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1