Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30917773

Structure

InChI Key IBGOXTNJMGIEOB-UHFFFAOYSA-N
Smiles O=C1CCC(CC1C)C2CCCC2
InChI
InChI=1/C12H20O/c1-9-8-11(6-7-12(9)13)10-4-2-3-5-10/h9-11H,2-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O
Molecular Weight 180.15
AlogP 3.18
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 93805-77-7
NORMAN SUSDAT
PubChem 3022507