Molecular structure, spectroscopic, reactivity, biological evaluation, and SwissADME Profiling of cyclohexane 1-methylene-4 (1-methylethenyl)

Cyclohexane 1-methylene-4 (1-methylethenyl) was studied using density functional theory (DFT) for determine structural, electronic properties and biological activity. Spectroscopic characterization of FT-IR, UV�Vis and NMR results correlated with theoretical evaluations. The compound was extracted from Zingiber officinale Roscoe using a Soxhlet apparatus and analysed via GC�MS. The most stable structure was obtained using conformational analysis and geometry parameters of bond angle and bond distance interpreted by B3LYP/6�311++G (d,p) technique. The TD-DFT approach used to estimated gas and solute-solvents maximum absorption at 178 nm excellent correlated with UV�Vis spectra at 172 nm and DOS spectrum also performed. The calculated high energy gap 6.795 eV and MEP surface estimated the reactive site among electrophilic and nuckeophilic site in gas and various solvents. Inter-intra molecular interactions and hyperconjugate interpreted by natural bond orbital (NBO) analysis. Fukui function based on Mulliken charges are used to identify the chemical reactivity. Topological investigations (ELF, LOL, and ESP) and thermodynamic parameters at different temperatures estimated. RDG analysis used to identify weak interactions based on electron density. The Lipinski Rule of Five and pharmacokinetic activity calculated using ADMETlab 2.0 and SwissADME tool for drug development of CM4ME were determined. © 2025 Elsevier B.V., All rights reserved.