Structure Database (LMSD)
Common Name
(Z,Z)-3-chloromuconic acid
Systematic Name
(2Z,4Z)-3-chlorohexa-2,4-dienedioic acid
Synonyms
- (Z,Z)-3-chloro-2,4-hexadienedioic acid
- 3-chloro-cis-muconic acid
LM ID
LMFA01090149
Formula
C6H5O4Cl
Exact Mass
Calculate m/z
175.987638
Status
Active
3D model of (Z,Z)-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-LOKDLIDFSA-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(\Cl)/C=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
-
Updated at
-