Structure Database (LMSD)
Common Name
(2E)-3-(methoxycarbonyl)pent-2-enedioic acid
Systematic Name
(2E)-3-(methoxycarbonyl)pent-2-enedioic acid
Synonyms
3D model of (2E)-3-(methoxycarbonyl)pent-2-enedioic 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)
BRYKYSQCLNCYQW-DUXPYHPUSA-N
InChi (Click to copy)
InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+
SMILES (Click to copy)
C(=O)(O)/C=C(/C(OC)=O)\CC(=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
100.90
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
-0.35
Molar Refractivity
39.99
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Created at
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Updated at
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