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Author Topic: check the molecule  (Read 71 times)

Oerlikon

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check the molecule
« on: December 04, 2010, 04:44:34 PM »
Anyone knows about any site that you can enter formula in and than it pops out all the isomeres and their IUPAC names!?
Or vice versa,you put in IUPAC name and it pop's out structures.
Google is handy but not for some more exotic and theoretical structures.

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Vespula germanica

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Re: check the molecule
« Reply #1 on: December 04, 2010, 05:42:10 PM »
As website I can recommed ChemSpider (hxxp://www.chemspider.com/) but there are also numerous other websites.

Also check "Advanced Drug Discussion" at Bluelight and look for a thread named "List of free chemistry databases" or similar (should be a sticky). Although that forum forbids any kind of synthesis related discussion this is nonetheless one of the best compilations of databases I could find. Sweet irony!

No websites but computer programs: All the latest versions of ChemDraw have a structure naming tool, which converts from the structure to a (in cases) IUPAC-conform name and vice versa. Polycyclic structures seem to be a common limitation and usually give error messages. Because names and drawn structures imply a high degree of clearness (if properly done: 100%), the search for isomers is somehow limited. Nonetheless very useful shit! I think the latest versions of ACD Chemsketch and Symex Draw had similar functions. No idea how their performance compares.

Searching through all given options above I can promise that you will be able to find absolutely everything you asked for. Long live the internet!
« Last Edit: December 04, 2010, 05:45:05 PM by Vespula germanica »
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lugh

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Re: check the molecule
« Reply #2 on: December 04, 2010, 05:47:49 PM »
Some other links:

h**p://www.liv.ac.uk/Chemistry/Links/links.html

h**p://chemfinder.camsoft.com/chembiofinder/Forms/Home/ContentArea/Home.aspx

h**p://www.chemsynthesis.com/index.html

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Oerlikon

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Re: check the molecule
« Reply #3 on: December 04, 2010, 07:33:37 PM »
Thanks!
Is there database where you can search by molecular weight (with or without some error tolerance)!?
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Sedit

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Re: check the molecule
« Reply #4 on: December 04, 2010, 08:27:24 PM »
Chemsketch is great for such a thing as you can draw the structure then look for variations of the structure thru chemspider or Pubchem databases. It also allows you to see if any Bioassay has been done on the compound in question and that is pretty cool when you start getting into research chemicals.
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Vespula germanica

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Re: check the molecule
« Reply #5 on: December 04, 2010, 10:17:40 PM »
Quote from: Oerlikon on December 04, 2010, 07:33:37 PM
Thanks!
Is there database where you can search by molecular weight (with or without some error tolerance)!?

I have to repeat myself: ChemSpider is the answer. Check the "Advanced Search" function. It offers everything you asked for so far - search by empirical formula, by IUPAC-name, molecular weight (including freely selectable tolerance), etc... It also has a structure drawing tool. There is the option to adjust search for isomers somewhere.

Anything missing?
« Last Edit: December 04, 2010, 10:21:16 PM by Vespula germanica »
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Oerlikon

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Re: check the molecule
« Reply #6 on: December 05, 2010, 02:14:42 AM »
Chemspider looks great in theory but it's doesn't work for me.
For example if I want to check that I draw corectly: "E-3-chlorhexa-1,3-dien-5-in"
nothing pops out! I remove "E" sijnce I will figure that myself,but still nothing!
Its just one oxample! I mean it is relatively simple compound, howcome nothing pop's-uot!?
Am I just stupid or what!?

Chemsketch is great for playing arround and inventing new stuff but need something to
fact and simply check out on my iPhone.
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Sedit

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Re: check the molecule
« Reply #7 on: December 05, 2010, 03:43:14 AM »
Well then get chemsketch. You can draw the molecule then run it thru multiple databases like chemspider.
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Vespula germanica

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Re: check the molecule
« Reply #8 on: December 05, 2010, 07:44:46 PM »
Quote from: Oerlikon on December 05, 2010, 02:14:42 AM
Chemspider looks great in theory but it's doesn't work for me.
For example if I want to check that I draw corectly: "E-3-chlorhexa-1,3-dien-5-in"
nothing pops out!
For one thing, use english spelling. I think it would be "3-chlorhexa-1,3-diene-5-yne" for the above example. You will also have a hard time finding any purely theoretical compound.
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Oerlikon

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Re: check the molecule
« Reply #9 on: December 05, 2010, 08:36:46 PM »
Still nothing but indeed,translating chemical names to English can be bitch:alphabetic order,y,x...
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