3-(4-Methoxyphenyl)adamantane-1-carboxylic acid - ≥97% , CAS No.56531-56-7

CAS: 56531-56-7 Cat. No.: M1043974 Molecular Weight: 285.36 EC Number: 127-493-6 PubChem CID: 5200415

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)O
• IUPAC Name: 3-(4-methoxyphenyl)adamantane-1-carboxylic acid
• InChIKey: WFABACNPVFIEPX-UHFFFAOYSA-N
• INCHI: 1S/C18H22O3/c1-21-15-4-2-14(3-5-15)17-7-12-6-13(8-17)10-18(9-12,11-17)16(19)20/h2-5,12-13H,6-11H2,1H3,(H,19,20)
• Isomeric SMILES: COC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)O
• PubChem CID: 5200415
• Molecular Weight: 285.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 286.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 286.157 Da
• Monoisotopic Mass: 286.157 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 422.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1