Structure Database (LMSD)
Common Name
2-octenedioic acid
Systematic Name
2E-octenedioic acid
Synonyms
3D model of 2-octenedioic 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)
BNTPVRGYUHJFHN-HYXAFXHYSA-N
InChi (Click to copy)
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3-
SMILES (Click to copy)
C(=O)(O)/C=C\CCCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
12
Rings
0
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
174.20
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
1.27
Molar Refractivity
42.88
Admin
Created at
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Updated at
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