Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50864412

Structure

InChI Key LETLQGKRPMMKKC-UHFFFAOYSA-N
Smiles CC(C)CC1CC(C)CCO1
InChI
InChI=1S/C10H20O/c1-8(2)6-10-7-9(3)4-5-11-10/h8-10H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O1
Molecular Weight 156.15
AlogP 2.85
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 13477-62-8
NORMAN SUSDAT
PubChem 114530
ChemSpider 102583.0