Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60867499

Structure

InChI Key DBYVTQFXXWPQMN-UHFFFAOYSA-N
Smiles O=C(C)C(C)C(O)CC(C)CCC=C(C)C
InChI
InChI=1/C14H26O2/c1-10(2)7-6-8-11(3)9-14(16)12(4)13(5)15/h7,11-12,14,16H,6,8-9H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26O2
Molecular Weight 226.19
AlogP 3.35
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 37.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68141-16-2
NORMAN SUSDAT
PubChem 109182