methoprene acid   

GtoPdb Ligand ID: 2812

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 46.53
Molecular weight 268.2
XLogP 4.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COC(CCCC(CC=CC(=CC(=O)O)C)C)(C)C
Isomeric SMILES COC(CCCC(C/C=C/C(=C/C(=O)O)/C)C)(C)C
InChI InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+
InChI Key MNYBEULOKRVZKY-TZOAMJEDSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid
Database Links
ChEMBL Ligand CHEMBL289635
GtoPdb PubChem SID 135650586
NURSA Ligand 10.1621/Z85LD34TI6
PubChem CID 5353760
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