Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20945429

Structure

InChI Key FUTYYOXQMQKWGM-UHFFFAOYSA-N
Smiles O=C(C=1C(=O)C(CCC(C)C)C(O)(C1O)C(O)CCC(C)C)CC(C)C
InChI
InChI=1/C21H36O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,17,23,25-26H,7-11H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H36O5
Molecular Weight 368.26
AlogP 3.58
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 94.83
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 22748-58-9
NORMAN SUSDAT
PubChem 90833