Coal is the most abundant source of energy. However, there is a need to develop cleaner, and more efficient, economical, and convenient coal conversion technologies. If is important to understand the organic chemical structure of coal for achieving real breakthroughs in the development of such coal conversion technologies. A novel computer-assisted modeling technique based on the analysis of C-13 NMR and gel permeation chromatography has been applied to predict the average molecular structure of the acetylated product of a depolymerized bituminous Indian coal The proposed molecular structure may be of practical use in understanding the mechanism of coal conversions during the processes of liquefaction, gasification, combustion, and carbonization.