Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40866627

Structure

InChI Key JACBBOONWJFMBB-UHFFFAOYSA-N
Smiles O=C(OCCCC)C=CCCCCC
InChI
InChI=1/C12H22O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h9-10H,3-8,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O2
Molecular Weight 198.16
AlogP 3.47
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 57403-32-4
NORMAN SUSDAT
PubChem 93661