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
Main
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
References
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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