Structure Database (LMSD)

Common Name
Tiglic acid
Systematic Name
2-methyl-2E-butenoic acid
Synonyms
  • alpha,beta-dimethyl acrylic acid
  • 2-Methyl-2-butenoic acid
  • (E)-2-methyl-Crotonic acid
LM ID
LMFA01020030
Formula
Exact Mass
Calculate m/z
100.05243
Sum Composition
Status
Active


Main

Classification

String Representations

InChiKey (Click to copy)
UIERETOOQGIECD-ONEGZZNKSA-N
InChi (Click to copy)
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
SMILES (Click to copy)
C(/C)(=C/C)\C(=O)O

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
DFA0255
PubChem CID
GuidePharm ID

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 107.36
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.04
Molar Refractivity 27.07

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Created at
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Updated at
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