Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1052086

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O1
Molecular Weight 156.15
AlogP 3.52
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 41678-36-8
NORMAN SUSDAT
PubChem 162479
ChemSpider 142659.0