4-{[6-(3-Butenoyloxy)hexyl]oxy}benzenecarboxylic acid , CAS No.141522-65-8

CAS: 141522-65-8 Cat. No.: B946403 Molecular Weight: 306.36 PubChem CID: 3835799

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C=CCC(=O)OCCCCCCOC1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-(6-but-3-enoyloxyhexoxy)benzoic acid
• InChIKey: SWKTZNOJDJKBQI-UHFFFAOYSA-N
• INCHI: 1S/C17H22O5/c1-2-7-16(18)22-13-6-4-3-5-12-21-15-10-8-14(9-11-15)17(19)20/h2,8-11H,1,3-7,12-13H2,(H,19,20)
• Isomeric SMILES: C=CCC(=O)OCCCCCCOC1=CC=C(C=C1)C(=O)O
• PubChem CID: 3835799
• Molecular Weight: 306.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Fatty acid esters Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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: 306.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 306.147 Da
• Monoisotopic Mass: 306.147 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 345.000
• 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