Structure Database (LMSD)

Common Name
3,3-dichloroacrylic acid
Systematic Name
3,3-dichloro-2-propenoic acid
Synonyms
LM ID
LMFA01090073
Formula
C3H2O2Cl2
Exact Mass
Calculate m/z
139.943186
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
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)
HYODZVPUCNBWNY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C3H2Cl2O2/c4-2(5)1-3(6)7/h1H,(H,6,7)
SMILES (Click to copy)
C(/C=C(\Cl)/Cl)(=O)O

Other Databases

CHEBI ID
186566
PubChem CID
15272

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 103.18
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.39
Molar Refractivity 27.42

Admin

Created at
-
Updated at
27th Apr 2021