Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90917774

Structure

InChI Key BGTRRNMHLKTFAQ-UHFFFAOYSA-N
Smiles O=C(OC1CCC(CC1C)C2CCCC2)C
InChI
InChI=1/C14H24O2/c1-10-9-13(12-5-3-4-6-12)7-8-14(10)16-11(2)15/h10,12-14H,3-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H24O2
Molecular Weight 224.18
AlogP 3.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 93805-76-6
NORMAN SUSDAT
PubChem 3022506