Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40997864

Structure

InChI Key IFDRPWDMFYPZLB-UHFFFAOYSA-N
Smiles O=CC1CCC(CCCC(C)C)CC1
InChI
InChI=1/C13H24O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h10-13H,3-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H24O
Molecular Weight 196.18
AlogP 3.82
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 76489-66-2
NORMAN SUSDAT
PubChem 3018661