Structure Database (LMSD)

Common Name
3-bromo-2E-heptenoic acid
Systematic Name
3-bromo-2E-heptenoic acid
Synonyms
LM ID
LMFA01090079
Formula
C7H11BrO2
Exact Mass
Calculate m/z
205.994241
Status
Curated
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)
ZWQSWMXYEPWSRT-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5+
SMILES (Click to copy)
C(/C=C(/Br)\CCCC)(=O)O

Other Databases

PubChem CID
56935814

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 161.24
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.54
Molar Refractivity 44.17

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Updated at
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