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Neither one of

WolframAlpha["Caffeine"]
WolframAlpha["Caffeine","FullOutput"]

returns a structure diagram for the molecule. It's consistent since StructureDiagram is not in the list of PodIDs, but a structure diagram is returned when querying caffeine on wolframalpha.com, and when calling:

ChemicalData["Caffeine"]

Also, page 394 of the book Hands-on Start to Wolfram Mathematica (2nd edition) shows a call to WolframAlpha["caffeine"] returning a structure diagram and a 3D structure.

Anyone know why the structure diagram is missing?

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    $\begingroup$ WolframAlpha["caffeine Structure diagram"] gives it to you. $\endgroup$ – george2079 Feb 27 '18 at 19:40
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    $\begingroup$ This looks like a bug, I will report it and see what I can do about it. $\endgroup$ – Jason B. Feb 27 '18 at 19:48
  • $\begingroup$ It's interesting that WolframAlpha["Caffeine","Image"] returns the expected result (in an expect unusable format). $\endgroup$ – bobthechemist Feb 27 '18 at 20:13
  • $\begingroup$ @george2079, yes it does. Thank you. $\endgroup$ – Lee Feb 27 '18 at 21:00
  • $\begingroup$ @bobthechemist, yes it returns an image with dimensions {540,2465}. Not worth further processing when ChemicalData["Caffeinne","ColorStructureDiagram"] returns it explicitly. I was most interested it finding out if something is wrong with the basic WolframAlpha[] call. It seems like there might be. $\endgroup$ – Lee Feb 27 '18 at 21:06
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There was a bug that caused some pods to show up on the web site, but not be picked up by the API that WolframAlpha calls. This is fixed now,

enter image description here

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