Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40939466

Structure

InChI Key VGHRNFJTQACVIZ-UHFFFAOYSA-N
Smiles O=C1CC(C(=C)C)CC2CC=C(C)CC12C
InChI
InChI=1/C15H22O/c1-10(2)12-7-13-6-5-11(3)9-15(13,4)14(16)8-12/h5,12-13H,1,6-9H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H22O
Molecular Weight 218.17
AlogP 3.9
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 18174-13-5
NORMAN SUSDAT
PubChem 86671