Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50917856

Structure

InChI Key DJUSCERMQZVELF-UHFFFAOYSA-N
Smiles O=C(OCC)C1CCC(=O)CC1CCCCCC
InChI
InChI=1/C15H26O3/c1-3-5-6-7-8-12-11-13(16)9-10-14(12)15(17)18-4-2/h12,14H,3-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H26O3
Molecular Weight 254.19
AlogP 3.51
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 43.37
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 93804-13-8
NORMAN SUSDAT
PubChem 3022419