This study focuses on investigating the chemical composition and optimizing extraction techniques to produce value-added products from Corymbia citriodora, commonly known as lemon eucalyptus. By analyzing physicochemical parameters, the concentrations of key bioactive compounds-particularly citronellal, citronellol, and isopulegol-were determined to select the most suitable raw materials for further development. Modern extraction methods, including steam distillation and ultrasound-assisted extraction, were evaluated to enhance the recovery of highly active constituents while maintaining compound stability and minimizing degradation. To enhance the recovery of highly active constituents while maintaining compound stability and minimizing degradation, modern extraction methods, including steam distillation and ultrasound-assisted extraction, were systematically evaluated. The research further incorporates structural analysis, chemical profiling, and computational assessment of molecular interactions to explore the potential use of lemon eucalyptus essential oil in natural healthcare products. The findings contribute not only to the valorization of C. citriodora as a rich source of functional phytochemicals but also to the advancement of sustainable extraction strategies, providing a scientific basis for the formulation of safe, effective, and nature-based therapeutic solutions.