Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60162451

Structure

InChI Key IMXBRVLCKXGWSS-UHFFFAOYSA-N
Smiles COC(=O)CC1CCCCC1
InChI
InChI=1S/C9H16O2/c1-11-9(10)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O2
Molecular Weight 156.12
AlogP 2.13
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 14352-61-5
NORMAN SUSDAT
PubChem 139743
ChemSpider 123239.0