Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90868070

Structure

InChI Key SZQINPXTYBNYCZ-UHFFFAOYSA-N
Smiles C1=C(CC)C(C)CCC1
InChI
InChI=1/C9H16/c1-3-9-7-5-4-6-8(9)2/h7-8H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16
Molecular Weight 124.13
AlogP 3.14
Number of Rotational Bond 1.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 72018-30-5
NORMAN SUSDAT
PubChem 166217