Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XTH780U0N3
EPA CompTox DTXSID9065104

Structure

InChI Key QPMDWYXUSMRVKT-UHFFFAOYSA-N
Smiles CCCCCC#CC(=O)OCC
InChI
InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O2
Molecular Weight 168.12
AlogP 2.13
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 10519-20-7
NORMAN SUSDAT
FDA SRS XTH780U0N3
PubChem 66338
ChemSpider 59716.0