Structure Database (LMSD)
Common Name
Brassylic acid
Systematic Name
Tridecanedioic acid
Synonyms
LM ID
LMFA01170014
Formula
Exact Mass
Calculate m/z
244.16746
Sum Composition
Status
Active
3D model of Brassylic 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)
DXNCZXXFRKPEPY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
SMILES (Click to copy)
C(CCCCCCCCCCCC(=O)O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
17
Rings
0
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
263.34
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
3.45
Molar Refractivity
66.06
Admin
Created at
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Updated at
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