Exploration on structural, thermodynamic properties, molecular electrostatic potential, drug likeness, and Ramachandran plot of ethyl 3-oxobutanoate (C ₆ H ₁₀ O ₃ )

In order to better understand the molecular behavior and to pave the way for potential future applications, the current work aims to synthesize the compound of ethyl 3-oxobutanoate, and use computational techniques to investigate its properties. It is well known that medicinal plants may contain components that can be used to treat illnesses. Hybanthus enneaspermus (L.) F. Muell, as it is commonly known, is a herb or shrub that grows in tropical and subtropical regions all over the world. It belongs to the family Violaceae. Because of its many pharmacological activities, H. enneaspermus (L), which contains a wide range of phytoconstituents, is a powerful medicine for treating a variety of acute or chronic illnesses. The potential to extract the material properties that could be used for particular applications is a major motivator for the thorough investigation of H. enneaspermus (L) and its spectroscopic implications. Ethyl 3-oxobutanoate is frequently employed as an intermediate in the synthesis of different pharmaceutical compounds as well as in the creation of fragrances and flavorings. FT-Raman and NMR spectra were recorded to analyze the structure of the material. The permitted regions, identification of secondary structures, confirmation of protein structure, and understanding of protein folding are all provided by the Ramachandran plot analysis. The Fukui function, the molecular electrostatic potential (MEP), and quantum chemical methods were used to analyze and visualize the electron density distribution within various molecular systems. Taking a sufficient quantity of other substances would not cause any problems because this substance conforms to Lipinski’s fifth rule. The findings offer crucial new details regarding the compound’s interactions, stability, and structural alterations in biological systems. The obtained thermodynamic properties fall between 100 and 700 K. In contrast to ΔH0m, which decreases with increasing temperature, the gradients of C0p,m and S0m increase. The temperature-dependent thermodynamic analysis implemented in this work improves knowledge of the compound’s physiological behavior and provides important information for pharmaceutical and biotechnological applications that are sensitive to temperature. MESP provided additional reactivity information by identifying the electrophilic and nucleophilic regions of the molecule. The drug-likeness factors were computed taking into account the biological characteristics of the lead molecule.