Ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate , CAS No.3312

CAS: 3312 Cat. No.: E989909 Peso molecular: 354.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C
• IUPAC Name: ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
• InChIKey: HQMNCQVAMBCHCO-UHFFFAOYSA-N
• INCHI: 1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3
• Peso molecular: 354.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Retinoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Retinoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Retinoid esters
• Alternative Parents: Sesquiterpenoids Styrenes Phenoxy compounds Methoxybenzenes Anisoles Fatty acid esters Alkyl aryl ethers Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retinoid ester - Sesquiterpenoid - Cyclofarsesane sesquiterpenoid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Styrene - Alkyl aryl ether - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as retinoid esters. These are ester derivatives of retinoic acid. These are obtained by formal condensation of the hydroxy group of retinol with the carboxy group of any carboxylic acid.
• 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

Propiedades químicas y físicas

• Peso molecular: 354.500 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 354.219 Da
• Monoisotopic Mass: 354.219 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 568.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 4
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1