Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40916671

Structure

InChI Key RXKQGAANQROMQG-UHFFFAOYSA-N
Smiles O=C(OCCC(C)CCC=C(C)C)C(CC)CC
InChI
InChI=1/C16H30O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,14-15H,6-8,10-12H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H30O2
Molecular Weight 254.22
AlogP 4.74
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 94021-96-2
NORMAN SUSDAT
PubChem 3023293