4ALPHA,10-DIMETHYL-TRANS-DECAL-3BETA-OL

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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 BRWPYGYOJJCLAB-BJDJZHNGSA-N
Smiles C[C@@H]1[C@@H](O)CC[C@]2(C)CCCC[C@@H]12
InChI
InChI=1S/C12H22O/c1-9-10-5-3-4-7-12(10,2)8-6-11(9)13/h9-11,13H,3-8H2,1-2H3/t9-,10-,11-,12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O
Molecular Weight 182.3
AlogP 3.07
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 13.0

Cross References

Resources Reference
ChEMBL CHEMBL2253387
PubChem 76308322
CONTENTS