Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7052444

Structure

InChI Key AUAWLMMUJFEVCX-UHFFFAOYSA-N
Smiles CCOCCC(C)CCC=C(C)C
InChI
InChI=1S/C12H24O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O1
Molecular Weight 184.18
AlogP 3.8
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 69929-16-4
NORMAN SUSDAT
PubChem 50941
ChemSpider 46174.0