Structure Database (LMSD)

Common Name
3,3-dibromoacrylic acid
Systematic Name
3,3-dibromo-2-propenoic acid
Synonyms
  • 3,3-dibromopropenoic acid
LM ID
LMFA01090078
Formula
C3H2Br2O2
Exact Mass
Calculate m/z
227.842152
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asparagopsis taxiformis (#260499)
Florideophyceae (#2806)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
VWWPGQPTCCQNIO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C3H2Br2O2/c4-2(5)1-3(6)7/h1H,(H,6,7)
SMILES (Click to copy)
C(O)(=O)/C=C(\Br)/Br

Other Databases

PubChem CID
13250147

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 111.32
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.70
Molar Refractivity 33.57

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