Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70885341

Structure

InChI Key XSFCJNDQFKISFC-UHFFFAOYSA-N
Smiles CCC(CC)=CCC(C)CCO
InChI
InChI=1S/C11H22O/c1-4-11(5-2)7-6-10(3)8-9-12/h7,10,12H,4-6,8-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O1
Molecular Weight 170.17
AlogP 3.14
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 26330-64-3
NORMAN SUSDAT
PubChem 117305
ChemSpider 104830.0