Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80864283

Structure

InChI Key WAMANGVSGOBEEJ-UHFFFAOYSA-N
Smiles O=C(OCCC(C)CCCC(=C)C)C=1C=CC=CC1
InChI
InChI=1/C17H24O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,10-11,15H,1,7-9,12-13H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H24O2
Molecular Weight 260.18
AlogP 4.62
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 10486-12-1
NORMAN SUSDAT
PubChem 112051