AGN 193109 Ethyl Ester - ≥95% , CAS No.171568-43-7

CAS: 171568-43-7 Cat. No.: A1033721 Molecular Weight: 420.54 PubChem CID: 11796412

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)C(CC=C3C4=CC=C(C=C4)C)(C)C
• IUPAC Name: ethyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate
• InChIKey: YQBZMGXOWNSVJL-UHFFFAOYSA-N
• INCHI: 1S/C30H28O2/c1-5-32-29(31)25-15-10-22(11-16-25)8-9-23-12-17-28-27(20-23)26(18-19-30(28,3)4)24-13-6-21(2)7-14-24/h6-7,10-18,20H,5,19H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)C(CC=C3C4=CC=C(C=C4)C)(C)C
• PubChem CID: 11796412
• Molecular Weight: 420.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Naphthalenes Benzoic acid esters Benzoyl derivatives Toluenes Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Sesquiterpenoid - Cadinane sesquiterpenoid - Benzoate ester - Naphthalene - Benzoic acid or derivatives - Benzoyl - Toluene - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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: 420.500 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 420.209 Da
• Monoisotopic Mass: 420.209 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 746.000
• 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