3-(1-Adamantyl)-4-hydroxy-5-methoxybenzoic acid , CAS No.893784-49-1

CAS: 893784-49-1 Cat. No.: A1303256 Molecular Weight: 302.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1O)C23CC4CC(C2)CC(C4)C3)C(=O)O
• IUPAC Name: 3-(1-adamantyl)-4-hydroxy-5-methoxybenzoic acid
• InChIKey: MNQUSLMMLFRTOL-UHFFFAOYSA-N
• INCHI: 1S/C18H22O4/c1-22-15-6-13(17(20)21)5-14(16(15)19)18-7-10-2-11(8-18)4-12(3-10)9-18/h5-6,10-12,19H,2-4,7-9H2,1H3,(H,20,21)
• Molecular Weight: 302.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Cyclohexylphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cyclohexylphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexylphenols
• Alternative Parents: M-methoxybenzoic acids and derivatives Methoxyphenols Hydroxybenzoic acid derivatives Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Cyclohexylphenol - M-methoxybenzoic acid or derivatives - Hydroxybenzoic acid - Methoxyphenol - Benzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Phenol - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexylphenols. These are compounds containing a cyclohexane lined to a phenol group.
• 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: 302.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 302.152 Da
• Monoisotopic Mass: 302.152 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 419.000
• 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