Veselinovic, Aleksandar M.;Veselinovic, Jovana B.;Toropov, Andrey A.;Toropova, Alla P.;Nikolic, Goran M. published 《In silico prediction of the β-cyclodextrin complexation based on Monte Carlo method》. The research results were published in《International Journal of Pharmaceutics (Amsterdam, Netherlands)》 in 2015.Name: 4-tert-Amylphenol The article conveys some information:
In this study QSPR models were developed to predict the complexation of structurally diverse compounds with β-cyclodextrin based on SMILES notation optimal descriptors using Monte Carlo method. The predictive potential of the applied approach was tested with three random splits into the sub-training, calibration, test and validation sets and with different statistical methods. Obtained results demonstrate that Monte Carlo method based modeling is a very promising computational method in the QSPR studies for predicting the complexation of structurally diverse compounds with β-cyclodextrin. The SMILES attributes (structural features both local and global), defined as mol. fragments, which are promoters of the increase/decrease of mol. binding constants were identified. These structural features were correlated to the complexation process and their identification helped to improve the understanding for the complexation mechanisms of the host mols. The experimental procedure involved many compounds, such as 4-tert-Amylphenol (cas: 80-46-6) .
4-tert-acylphenol (cas:80-46-6) contains hydroxyl group.Some low molecular weight alcohols of industrial importance are produced by the addition of water to alkenes. Ethanol, isopropanol, 2-butanol, and tert-butanol are produced by this general method. Name: 4-tert-Amylphenol
Reference:
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