(S,E)-7-HYDROXY-N-ISOBUTYLTETRADEC-4-ENAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MPEZMULOCIYDSM-VMSUTVGLSA-N
Smiles CCCCCCC[C@H](O)C\C=C\CCC(=O)NCC(C)C
InChI
InChI=1S/C18H35NO2/c1-4-5-6-7-9-12-17(20)13-10-8-11-14-18(21)19-15-16(2)3/h8,10,16-17,20H,4-7,9,11-15H2,1-3H3,(H,19,21)/b10-8+/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H35NO2
Molecular Weight 297.48
AlogP 4.57
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 49.33
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2298957
PubChem 76309683
CONTENTS