Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10888659

Structure

InChI Key BLLRZXYXUWMGHJ-UHFFFAOYSA-N
Smiles CCC(O)C(C)(CC=C(C)C)C=C
InChI
InChI=1S/C12H22O/c1-6-11(13)12(5,7-2)9-8-10(3)4/h7-8,11,13H,2,6,9H2,1,3-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O1
Molecular Weight 182.17
AlogP 3.31
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 85136-05-6
NORMAN SUSDAT
PubChem 174409
ChemSpider 152124.0