Structure Database (LMSD)
Common Name
but-1-ene-1,2,4-tricarboxylic acid
Systematic Name
(1Z)-but-1-ene-1,2,4-tricarboxylic acid
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of but-1-ene-1,2,4-tricarboxylic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BJYPZFUWWJSAKC-ARJAWSKDSA-N
InChi (Click to copy)
InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-
SMILES (Click to copy)
C(/C(=O)O)(=C/C(O)=O)\CCC(O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
13
Rings
0
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
171.84
Topological Polar Surface Area
111.90
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
-0.05
Molar Refractivity
40.22
Admin
Created at
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Updated at
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