Structure Database (LMSD)
Common Name
(E,E)-3-chloromuconic acid
Systematic Name
(2E,4E)-3-chlorohexa-2,4-dienedioic acid
Synonyms
LM ID
LMFA01090148
Formula
C6H5O4Cl
Exact Mass
Calculate m/z
175.987638
Status
Curated
3D model of (E,E)-3-chloromuconic 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)
ICMVYBXQDUXEEE-MVJNYCIBSA-N
InChi (Click to copy)
InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3+
SMILES (Click to copy)
C(/C=C/C(/Cl)=C\C(O)=O)(O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
11
Rings
0
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
152.17
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
0.83
Molar Refractivity
38.35
Admin
Created at
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Updated at
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