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Topic: Organic Chem Structure Calculator On-line Tools  (Read 12716 times)

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Offline shelley

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Organic Chem Structure Calculator On-line Tools
« on: September 03, 2012, 01:56:12 AM »
Hi,
I would like to know if there is a free on-line website where I can type in the reagents used for an organic chemical reaction and the products chem structures would be generated/drawn for me? I type in the reagent chemicals in words and the chemical equations or structures of the reagents and products would be drawn out for me? Is there such a free on-line tool? Currently, I am studying University level Introductory Organic Chemistry.   For example how do I draw the structures for the reagents of 3-chloro-1-butene and Sodium Iodide what would the product chem structures look like?  Thank you.

Offline discodermolide

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Re: Organic Chem Structure Calculator On-line Tools
« Reply #1 on: September 03, 2012, 02:02:59 AM »
There are plenty of chemical drawing programs out there. Just do a google search.
But one that predicts everything and draws the reactants and product, I don't think so. That you will have to do yourself.
Have a look:
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Offline curiouscat

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Re: Organic Chem Structure Calculator On-line Tools
« Reply #2 on: September 03, 2012, 06:14:45 AM »
But one that predicts everything and draws the reactants and product, I don't think so. That you will have to do yourself.

I often wonder why no such program exists. It's ultimately a massive database lookup. With maybe some heuristics tacked on for cases not explicitly covered. It cannot cover all cases but the common ones can't be that hard?

Isn't that sort of what the commercial retrosynthetic codes do?

Offline Guitarmaniac86

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Re: Organic Chem Structure Calculator On-line Tools
« Reply #3 on: September 03, 2012, 07:52:17 AM »
There is a program I read about called Chematica in New Scientist last month that does just that. This is an article about it in the Guardian.

http://www.guardian.co.uk/technology/2012/aug/12/chematica-chemistry-network-bartosz-grzybowski

I have no idea how it is made available or if there is a free trial version of it etc. Something worth looking into anyway.

Offline curiouscat

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Re: Organic Chem Structure Calculator On-line Tools
« Reply #4 on: September 03, 2012, 08:38:13 AM »
Chemitica sounds exactly like what I was thinking about. Too bad they want to make it Commercial.

Offline shelley

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Re: Organic Chem Structure Calculator On-line Tools
« Reply #5 on: September 03, 2012, 12:26:19 PM »
There are plenty of chemical drawing programs out there. Just do a google search.
But one that predicts everything and draws the reactants and product, I don't think so. That you will have to do yourself.
Have a look:

The left side or reactants side I am able to figure out and draw.  But the product or the right side I can't figure out the reaction.  Also, I have been searching on-line, before I posted my question up on chemicalforums.  Can you please direct me to the website that may have the answer for the product formation (with chemical structures shown)?  Thank you.

Offline discodermolide

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Re: Organic Chem Structure Calculator On-line Tools
« Reply #6 on: September 03, 2012, 12:46:05 PM »
Have a look here:
http://www.organic-chemistry.org

explore this site and you will find lots of interesting things.
However clever the "program" is (will be), you still require a good knowledge go organic chemistry to be able to assess the answers you may get. Otherwise you will be proceeding blindly assuming something is correct when in fact it may be wrong.
This may work in simple systems, but for more complicated molecules I think it will fail.
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Offline Vidya

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Re: Organic Chem Structure Calculator On-line Tools
« Reply #7 on: September 04, 2012, 03:42:32 AM »
There are plenty of chemical drawing programs out there. Just do a google search.
But one that predicts everything and draws the reactants and product, I don't think so. That you will have to do yourself.
Have a look:

.  Also, I have been searching on-line, before I posted my question up on chemicalforums.  Can you please direct me to the website that may have the answer for the product formation (with chemical structures shown)?  Thank you.
this is a simple question of SN1 mechanism in which a better nucleophile  replaces weaker one .Cl- is weaker than I- and hence Cl is replaced by I in the product.Rest of the structure will remain intact.

Offline discodermolide

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Re: Organic Chem Structure Calculator On-line Tools
« Reply #8 on: September 04, 2012, 03:45:36 AM »
No necessarily. In this case you can get allylic substitution by iodide with migration of the double bond and loss of chlorine.
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Offline Vidya

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Re: Organic Chem Structure Calculator On-line Tools
« Reply #9 on: September 04, 2012, 04:01:09 AM »
No necessarily. In this case you can get allylic substitution by iodide with migration of the double bond and loss of chlorine.
Going from secondary allylic carbocation to primary allylic carbocation is not energetically favored.

Offline discodermolide

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Re: Organic Chem Structure Calculator On-line Tools
« Reply #10 on: September 04, 2012, 04:34:36 AM »
It is a nucleophillic substitution at the allylic end and it is an SN2 prime.
No carbonium ions are involved here.
« Last Edit: September 04, 2012, 04:57:24 AM by discodermolide »
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Offline shelley

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Re: Organic Chem Structure Calculator On-line Tools
« Reply #11 on: September 05, 2012, 05:38:26 PM »
Am I correct to assume that the reactants chem structure is exactly the same as the products chem structure as computer drawn by Discomerdomolide on September 02, 2012, 08:02:59 PM?  Bottom line is that they are resonance structures?  Thank you.

Offline discodermolide

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Re: Organic Chem Structure Calculator On-line Tools
« Reply #12 on: September 05, 2012, 10:05:41 PM »
NO, I did not put in the products. I left you to do that.
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