Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9067275

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O
Molecular Weight 140.12
AlogP 2.71
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 27039-84-5
NORMAN SUSDAT