Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50934745

Structure

InChI Key XCWMPEYBKUYTLZ-UHFFFAOYSA-N
Smiles OC(C)C(C)CCCC(C)C
InChI
InChI=1/C10H22O/c1-8(2)6-5-7-9(3)10(4)11/h8-11H,5-7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H22O
Molecular Weight 158.17
AlogP 2.83
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 15340-96-2
NORMAN SUSDAT
PubChem 85830