citronellal   Click here for help

GtoPdb Ligand ID: 6300

Synonyms: 3,7-dimethyl-6-octenal | rhodinal
Compound class: Synthetic organic
Comment: Citronellal is a plant monoterpenoid, responsible for the lemon scent of citronella oil.
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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 5
Topological polar surface area 17.07
Molecular weight 154.14
XLogP 3.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=CCC(CCC=C(C)C)C
Isomeric SMILES O=CCC(CCC=C(C)C)C
InChI InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
InChI Key NEHNMFOYXAPHSD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3,7-dimethyloct-6-enal
Synonyms Click here for help
3,7-dimethyl-6-octenal | rhodinal
Database Links Click here for help
Specialist databases
GPCRdb Ligand citronellal
Other databases
CAS Registry No. 106-23-0 (source: Scifinder)
ChEBI CHEBI:47856
GtoPdb PubChem SID 178102920
PubChem CID 7794
Search Google for chemical match using the InChIKey NEHNMFOYXAPHSD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NEHNMFOYXAPHSD
UniChem Compound Search for chemical match using the InChIKey NEHNMFOYXAPHSD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NEHNMFOYXAPHSD-UHFFFAOYSA-N
Wikipedia Citronellal