Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20867319

Structure

InChI Key CBRXKJQGYHDDIZ-UHFFFAOYSA-N
Smiles OCC(=CC(C)CC)CCC
InChI
InChI=1/C10H20O/c1-4-6-10(8-11)7-9(3)5-2/h7,9,11H,4-6,8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O
Molecular Weight 156.15
AlogP 2.75
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 67746-31-0
NORMAN SUSDAT
PubChem 106779