Mucidin , CAS No.52110-55-1

CAS: 52110-55-1 Cat. No.: M1265893 Formule: C₁₆H₁₈O₃ Poids moléculaire: 258.31

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Noms et identifiants

• Sourires canoniques: C/C(=C/C=C/C1=CC=CC=C1)/C(=C\OC)/C(=O)OC
• IUPAC Name: methyl (2E,3Z,5E)-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate
• InChIKey: JSCQSBGXKRTPHZ-SYKZHUKTSA-N
• INCHI: 1S/C16H18O3/c1-13(15(12-18-2)16(17)19-3)8-7-11-14-9-5-4-6-10-14/h4-12H,1-3H3/b11-7+,13-8-,15-12+
• Poids moléculaire: 258.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Fatty acid esters Vinylogous esters Methyl esters Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Fatty acid ester - Fatty acyl - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• External Descriptors: enoate ester - enol ether

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

Propriétés chimiques et physiques

• Poids moléculaire: 258.310 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 258.126 Da
• Monoisotopic Mass: 258.126 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 371.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1