2-pentenal   Click here for help

GtoPdb Ligand ID: 2417

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 2
Topological polar surface area 17.07
Molecular weight 84.06
XLogP 1.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC=CC=O
Isomeric SMILES CC/C=C/C=O
InChI InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+
InChI Key DTCCTIQRPGSLPT-ONEGZZNKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-pent-2-enal
Database Links Click here for help
BindingDB Ligand 50203069
CAS Registry No. 764-39-6 (source: Scifinder)
ChEMBL Ligand CHEMBL256368
GtoPdb PubChem SID 135649711
PubChem CID 5364752
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