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
Classification
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
Other Databases
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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