Structure Database (LMSD)
Common Name
Mesaconic acid
Systematic Name
2-methyl-2E-butenedioic acid
Synonyms
3D model of Mesaconic 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)
HNEGQIOMVPPMNR-NSCUHMNNSA-N
InChi (Click to copy)
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
SMILES (Click to copy)
C(=O)(O)/C(/C)=C/C(O)=O
References
Calculated Physicochemical Properties
Heavy Atoms
9
Rings
0
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
122.30
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
0.10
Molar Refractivity
29.03
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Created at
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Updated at
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