trans-2-methylcrotonic acid   Click here for help

GtoPdb Ligand ID: 6499

Synonyms: tiglic acid
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 37.3
Molecular weight 100.05
XLogP 0.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CC)C(=O)O
Isomeric SMILES C/C(=C\C)/C(=O)O
InChI InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
InChI Key UIERETOOQGIECD-ONEGZZNKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-methylbut-2-enoic acid
Synonyms Click here for help
tiglic acid
Database Links Click here for help
CAS Registry No. 80-59-1 (source: Scifinder)
ChEBI CHEBI:9592
ChEMBL Ligand CHEMBL52416
GtoPdb PubChem SID 178103113
PubChem CID 125468
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Wikipedia Tiglic_acid