LIPID MAPS

Structure Database (LMSD)

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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

No other lipid differing only in stereochemistry/bond geometry found

Classification

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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