Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30958969

Structure

InChI Key ANOXPYCDNXHEEE-UHFFFAOYSA-N
Smiles O=C(OCCCC)C1CC=CCC1C(=O)OCCCC
InChI
InChI=1/C16H26O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-8,13-14H,3-6,9-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26O4
Molecular Weight 282.18
AlogP 3.26
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 52.6
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 37981-16-1
NORMAN SUSDAT
PubChem 3015951