Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 725U788K6L
EPA CompTox DTXSID60209017

Structure

InChI Key SJSRFXJWBKOROD-UHFFFAOYSA-N
Smiles OC(=O)C1(CCCCC1)C1CCCCC1
InChI
InChI=1S/C13H22O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h11H,1-10H2,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O2
Molecular Weight 210.16
AlogP 3.6
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 37.3
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 60263-54-9
NORMAN SUSDAT
FDA SRS 725U788K6L
PubChem 108911
ChemSpider 97942.0