Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10887809

Structure

InChI Key AASLUBJZRBOXBK-UHFFFAOYSA-N
Smiles OC1CCC(C)C1CCCCC
InChI
InChI=1/C11H22O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h9-12H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O
Molecular Weight 170.17
AlogP 2.97
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 76649-20-2
NORMAN SUSDAT
PubChem 173532