3-(3,4-Dimethoxyphenyl)pentanedioic acid - ≥95% , CAS No.34811-27-3

CAS: 34811-27-3 Cat. No.: D1048118 PubChem CID: 878945

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(CC(=O)O)CC(=O)O)OC
• IUPAC Name: 3-(3,4-dimethoxyphenyl)pentanedioic acid
• InChIKey: TZSDBIPKDYTSKC-UHFFFAOYSA-N
• INCHI: 1S/C13H16O6/c1-18-10-4-3-8(5-11(10)19-2)9(6-12(14)15)7-13(16)17/h3-5,9H,6-7H2,1-2H3,(H,14,15)(H,16,17)
• Isomeric SMILES: COC1=C(C=C(C=C1)C(CC(=O)O)CC(=O)O)OC
• Alternate CAS: 34811-27-3
• PubChem CID: 878945

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic 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

Chemical and Physical Properties

• Molecular Weight: 268.260 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 268.095 Da
• Monoisotopic Mass: 268.095 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 300.000
• 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