Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 668T0OBQ79
EPA CompTox DTXSID1068857

Structure

InChI Key IJPYVMFNQLITDN-UHFFFAOYSA-N
Smiles CCCCCCCCOCC=O
InChI
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-9-12-10-8-11/h8H,2-7,9-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O2
Molecular Weight 172.15
AlogP 2.56
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 53488-14-5
NORMAN SUSDAT
FDA SRS 668T0OBQ79
PubChem 104512
ChemSpider 94094.0