citral   

GtoPdb Ligand ID: 6327

Synonyms: citral a | geranial | geranialdehyde | trans-citral
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 17.07
Molecular weight 152.12
XLogP 2.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=CC=C(CCC=C(C)C)C
Isomeric SMILES O=C/C=C(/CCC=C(C)C)\C
InChI InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
InChI Key WTEVQBCEXWBHNA-JXMROGBWSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
(2E)-3,7-dimethylocta-2,6-dienal
Synonyms
citral a | geranial | geranialdehyde | trans-citral
Database Links
CAS Registry No. 5392-40-5 (source: SciFinder)
ChEMBL Ligand CHEMBL1080997
GtoPdb PubChem SID 178102945
PubChem CID 638011
RCSB PDB Ligand GRQ
Search Google for chemical match using the InChIKey WTEVQBCEXWBHNA-JXMROGBWSA-N
Search Google for chemicals with the same backbone WTEVQBCEXWBHNA
Search UniChem for chemical match using the InChIKey WTEVQBCEXWBHNA-JXMROGBWSA-N
Search UniChem for chemicals with the same backbone WTEVQBCEXWBHNA
Wikipedia Citral