Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30171691

Structure

InChI Key JSMWNZYOWCIYJK-UHFFFAOYSA-N
Smiles CCCCCCC1=CCCC(=O)O1
InChI
InChI=1S/C11H18O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h8H,2-7,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O2
Molecular Weight 182.13
AlogP 3.18
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 18498-32-3
NORMAN SUSDAT
PubChem 87680
ChemSpider 79100.0