Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0GKA6U7Q9G
EPA CompTox DTXSID30865023

Structure

InChI Key DWUPJMHAPOQKGJ-UHFFFAOYSA-N
Smiles CCCCCCC(O)C=C
InChI
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O1
Molecular Weight 142.14
AlogP 2.5
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 20.23
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 21964-44-3
NORMAN SUSDAT
FDA SRS 0GKA6U7Q9G
PubChem 89560
ChemSpider 80830.0