Structure Database (LMSD)

OH O Br
Common Name
2-bromo-dodecanoic acid
Systematic Name
2-bromo-dodecanoic acid
Synonyms
LM ID
LMFA01090009
Formula
C12H23O2Br
Exact Mass
Calculate m/z
278.088141
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
HXKXBCBZXXQPPD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15)
SMILES (Click to copy)
C(C(Br)CCCCCCCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Imported from LIPIDAT database. Likely synthetic

Other Databases

LIPIDAT ID
2388
PubChem CID
66980

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
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

Admin

Created at
-
Updated at
14th Dec 2023