Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3051963

Structure

InChI Key QWAUHUKNKGMBBD-UHFFFAOYSA-N
Smiles CC(=O)C1CCC(=CCCC(=C/C/C=C1/C)C)/C
InChI
InChI=1/C17H26O/c1-13-7-5-8-14(2)11-12-17(16(4)18)15(3)10-6-9-13/h8-10,17H,5-7,11-12H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H26O1
Molecular Weight 246.2
AlogP 4.99
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 28371-99-5
NORMAN SUSDAT
PubChem 6438191
ChemSpider 32815741.0