Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4J0O5KWX81
EPA CompTox DTXSID7047437

Structure

InChI Key IBVDLVUXSDSVQF-UHFFFAOYSA-N
Smiles CCCCCCC1CCOC1=O
InChI
InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-12-10(9)11/h9H,2-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O2
Molecular Weight 170.13
AlogP 2.52
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 18436-37-8
NORMAN SUSDAT
FDA SRS 4J0O5KWX81
PubChem 86736
ChemSpider 78236.0