Small carboxylate molecules with flexible sequences typically exhibit characteristics such as insensitivity， low glass transition temperature （T_g）， available access， and good compatibility with solid propellant components. These traits make them ideal plasticizers for creating formulations featuring low-damage， low T_g， and highly adaptable. However， the absence of energetic groups results in low energy density， which limits the development of high-energy formulations. To address this problem， it is essential to incorporate the highly energetic， thermally and mechanically stable dinitro groups （─C─（NO₂）₂） into the structure. This incorporation must be carefully controlled in terms of the quantity and arrangement of （─C─（NO₂）₂）， the configuration of flexible alkyl sequences， and the segment length. Such meticulous design is crucial for creating ideal energetic plasticizers that effectively leverage the unique advantages of various functional groups. This investigation begins with an exploration of the molecular structure of nitro ester plasticizers. Meanwhile， how structural variations influence its performances and applications is thoroughly examined. Moreover， the structure-property relationship is also summarized. The model integrates machine-learning-enhanced molecular structure design， theoretical calculations with high-throughput preparation techniques， and engine formulation application testing， serving as a strategy for future research and development of the energetic plasticizers.