4-oxo-nonenal   Click here for help

GtoPdb Ligand ID: 6283

Abbreviated name: 4-ONE
Synonyms: 4-oxo-2E-nonenal
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 34.14
Molecular weight 154.1
XLogP 1.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(=O)C=CC=O
Isomeric SMILES CCCCCC(=O)/C=C/C=O
InChI InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+
InChI Key SEPPVOUBHWNCAW-FNORWQNLSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(E)-4-oxonon-2-enal
Synonyms Click here for help
4-oxo-2E-nonenal
Database Links Click here for help
CAS Registry No. 103560-62-9 (source: SciFinder)
ChEMBL Ligand CHEMBL1086447
GtoPdb PubChem SID 178102903
PubChem CID 6445537
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