Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50865661

Structure

InChI Key QFSMRIFNMXHJQK-UHFFFAOYSA-N
Smiles O=C(C=CCCC(C)C)C
InChI
InChI=1/C9H16O/c1-8(2)6-4-5-7-9(3)10/h5,7-8H,4,6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O
Molecular Weight 140.12
AlogP 2.57
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 33046-81-0
NORMAN SUSDAT
PubChem 36308