Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20888302

Structure

InChI Key NCYWZQBBJWLPIM-UHFFFAOYSA-N
Smiles O(CC)C(OCCC(=C)C1CC=C(C)CC1)C
InChI
InChI=1/C15H26O2/c1-5-16-14(4)17-11-10-13(3)15-8-6-12(2)7-9-15/h6,14-15H,3,5,7-11H2,1-2,4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H26O2
Molecular Weight 238.19
AlogP 4.08
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 18.46
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 72928-04-2
NORMAN SUSDAT
PubChem 175289