Computational Insights Into the Stability, Interactions, and Binding Behavior of Prop‐2‐enoic Acid

ABSTRACT A comprehensive computational study was conducted to explain the structural stability, thermochemical behavior, and interaction features of prop‐2‐enoic acid. Density functional theory (DFT) calculations were used to obtain the optimized geometry and electronic structure. Weak intra‐ and inter‐molecular interactions were analyzed using noncovalent interaction (NCI) and density overlap region indicator (DORI) methods, revealing that molecular stability is governed by a balance of hydrogen bonding, dispersion forces, and steric effects. Thermochemical surface maps highlighted energetically active regions associated with the carboxylic acid functionality, while temperature‐dependent thermodynamic parameters showed a monotonic increase in thermal energy, heat capacity, and entropy over the 300–900 K range. Hirshfeld surface analysis confirmed the dominant role of O···H/H···O hydrogen bonds alongside significant H···H dispersive contacts in crystal stabilization. Molecular docking against dihydrofolate reductase (DHFR) indicated moderate binding affinity driven primarily by hydrogen bonding and electrostatic interactions. These results provide a coherent molecular‐level understanding of prop‐2‐enoic acid behavior.