Structure Database (LMSD)

Common Name
3,3-Dibromo-2-n-hexylacrylic acid
Systematic Name
2-(dibromomethylene)octanoic acid
Synonyms
LM ID
LMFA01090083
Formula
C9H14Br2O2
Exact Mass
Calculate m/z
311.936052
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
Bonnemaisonia hamifera (#31369)
Florideophyceae (#2806)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
MFKDPSRYICTYKE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H14Br2O2/c1-2-3-4-5-6-7(8(10)11)9(12)13/h2-6H2,1H3,(H,12,13)
SMILES (Click to copy)
C(/C(=C(\Br)/Br)/CCCCCC)(=O)O

Other Databases

PubChem CID
56935816

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 215.12
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.04
Molar Refractivity 61.27

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