Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60912372

Structure

InChI Key YKUFXXRBFCCEKW-UHFFFAOYSA-N
Smiles O(CC)C(OCCC(C)CCCC(=C)C)C
InChI
InChI=1/C14H28O2/c1-6-15-14(5)16-11-10-13(4)9-7-8-12(2)3/h13-14H,2,6-11H2,1,3-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H28O2
Molecular Weight 228.21
AlogP 4.16
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 18.46
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 99948-87-5
NORMAN SUSDAT
PubChem 113435