5-(4-Methoxybenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione , CAS No.15795-54-7

CAS: 15795-54-7 Cat. No.: M1345712 Peso molecular: 262.26 PubChem CID: 367157

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1(OC(=O)C(=CC2=CC=C(C=C2)OC)C(=O)O1)C
• IUPAC Name: 5-[(4-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• InChIKey: XVQBJKRSEOLQER-UHFFFAOYSA-N
• INCHI: 1S/C14H14O5/c1-14(2)18-12(15)11(13(16)19-14)8-9-4-6-10(17-3)7-5-9/h4-8H,1-3H3
• Isómeros SMILES: CC1(OC(=O)C(=CC2=CC=C(C=C2)OC)C(=O)O1)C
• PubChem CID: 367157
• Peso molecular: 262.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Ketals Alkyl aryl ethers Dicarboxylic acids and derivatives 1,3-dioxanes Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Ketal - Meta-dioxane - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Ether - Carboxylic acid derivative - Acetal - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 262.260 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 262.084 Da
• Monoisotopic Mass: 262.084 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 380.000
• 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