Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80945086

Structure

InChI Key UUTIAUFCXVFAOM-UHFFFAOYSA-N
Smiles ON=C(C)CCC=C(C)C
InChI
InChI=1/C8H15NO/c1-7(2)5-4-6-8(3)9-10/h5,10H,4,6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15NO
Molecular Weight 141.12
AlogP 2.58
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 32.59
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 22418-73-1
NORMAN SUSDAT
PubChem 90779