Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50886058

Structure

InChI Key HABLRVJHEDGWBT-UHFFFAOYSA-N
Smiles O=CCCC1=CCC(C(=C)C)CC1
InChI
InChI=1/C12H18O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5,9,12H,1,3-4,6-8H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O
Molecular Weight 178.14
AlogP 3.27
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 53510-39-7
NORMAN SUSDAT
PubChem 103796