Structure Database (LMSD)

Common Name
Brassylic acid
Systematic Name
Tridecanedioic acid
Synonyms
LM ID
LMFA01170014
Status
Active
Exact Mass
Calculate m/z
244.16746
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

LIPIDAT ID
1816
HMDB ID
CHEBI ID
PubChem CID
PlantFA ID

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

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Created at
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Updated at
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