Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90957312

Structure

InChI Key NFYJZIICTJCGOR-UHFFFAOYSA-N
Smiles O=C(OCCC(C)CC)C
InChI
InChI=1/C8H16O2/c1-4-7(2)5-6-10-8(3)9/h7H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O2
Molecular Weight 144.12
AlogP 1.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 35897-13-3
NORMAN SUSDAT
PubChem 3015816