Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30952922

Structure

InChI Key ARKBMHLACAUIQS-UHFFFAOYSA-N
Smiles O=C(OCCCCCC(C)C)C(CC)CCCC
InChI
InChI=1/C16H32O2/c1-5-7-12-15(6-2)16(17)18-13-10-8-9-11-14(3)4/h14-15H,5-13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H32O2
Molecular Weight 256.24
AlogP 4.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 30676-91-6
NORMAN SUSDAT
PubChem 121784