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
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
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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