Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7069499

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O1
Molecular Weight 156.15
AlogP 2.75
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 61792-54-9
NORMAN SUSDAT
PubChem 112726
ChemSpider 101037.0