crotylaldehyde   Click here for help

GtoPdb Ligand ID: 6288

Synonyms: 2-butenal | crotonal | trans-crotonaldehyde
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 17.07
Molecular weight 70.04
XLogP 0.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC=CC=O
Isomeric SMILES C/C=C/C=O
InChI InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
InChI Key MLUCVPSAIODCQM-NSCUHMNNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-but-2-enal
Synonyms Click here for help
2-butenal | crotonal | trans-crotonaldehyde
Database Links Click here for help
CAS Registry No. 4170-30-3 (source: SciFinder)
ChEMBL Ligand CHEMBL1086445
GtoPdb PubChem SID 178102908
PubChem CID 447466
RCSB PDB Ligand CRD
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Wikipedia Crotonaldehyde