Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30932128

Structure

InChI Key SXPQDNXOZYVMPQ-UHFFFAOYSA-N
Smiles O=C(OCC)C(C(=C)C)C
InChI
InChI=1/C8H14O2/c1-5-10-8(9)7(4)6(2)3/h7H,2,5H2,1,3-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O2
Molecular Weight 142.1
AlogP 1.76
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 14387-99-6
NORMAN SUSDAT
PubChem 85729