Structure Database (LMSD)

Common Name
12-bromo-dodecanoic acid
Systematic Name
12-bromo-dodecanoic acid
Synonyms
LM ID
LMFA01090007
Status
Active
Exact Mass
Calculate m/z
278.088141
Formula
C12H23BrO2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]

String Representations

InChiKey (Click to copy)
YYKBWYBUCFHYPR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)
SMILES (Click to copy)
C(CCCCCCCCCCCBr)(=O)O

References

Other Databases

LIPIDAT ID
2390
CHEBI ID
49519
PubChem CID
175468
Cayman ID
30465

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 250.38
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.65
Molar Refractivity 68.09

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Created at
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Updated at
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