hydroxycitronellal   Click here for help

GtoPdb Ligand ID: 2468

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 37.3
Molecular weight 172.15
XLogP 2.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=CCC(CCCC(O)(C)C)C
Isomeric SMILES O=CCC(CCCC(O)(C)C)C
InChI InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
InChI Key WPFVBOQKRVRMJB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-HYDROXY-3,7-DIMETHYLOCTANAL
Database Links Click here for help
CAS Registry No. 107-75-5 (source: NCI)
ChEBI CHEBI:53459
ChEMBL Ligand CHEMBL3186027
GtoPdb PubChem SID 53800997
PubChem CID 7888
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