Structure Database (LMSD)

Common Name
Ethyl 3,3-diiodoacrylate
Systematic Name
Ethyl 3,3-diiodo-2-propenoate
Synonyms
LM ID
LMFA01090139
Formula
C5H6I2O2
Exact Mass
Calculate m/z
351.845734
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)
ULBLUKDUPXNGMA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H6I2O2/c1-2-9-5(8)3-4(6)7/h3H,2H2,1H3
SMILES (Click to copy)
C(/C=C(\I)/I)(=O)OCC

Other Databases

CHEBI ID
187247
PubChem CID
56935837

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 157.92
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.55
Molar Refractivity 53.25

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Updated at
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