Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90916161

Structure

InChI Key GQQHEKOOHGFEED-UHFFFAOYSA-N
Smiles O(CC(CC)CCCC)C(C)C
InChI
InChI=1/C11H24O/c1-5-7-8-11(6-2)9-12-10(3)4/h10-11H,5-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H24O
Molecular Weight 172.18
AlogP 3.63
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 9.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 94200-86-9
NORMAN SUSDAT
PubChem 3023970