Structure Database (LMSD)
Common Name
4-fumarylacetoacetic acid
Systematic Name
4,6-dioxo-2E-octenedioic acid
Synonyms
- 4-Fumarylacetoacetic acid
- Fumarylacetoacetone
3D model of 4-fumarylacetoacetic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GACSIVHAIFQKTC-OWOJBTEDSA-N
InChi (Click to copy)
InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+
SMILES (Click to copy)
C(=O)(O)/C=C/C(=O)CC(=O)CC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
14
Rings
0
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
186.50
Topological Polar Surface Area
108.74
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
-0.37
Molar Refractivity
43.66
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Created at
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Updated at
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