Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90865903

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O2
Molecular Weight 170.13
AlogP 2.68
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 38228-51-2
NORMAN SUSDAT
PubChem 162294
ChemSpider 142516.0