Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10977370

Structure

InChI Key WDQFBJRBQPVFJZ-UHFFFAOYSA-N
Smiles O=C(C)C(C)CCC(C)CCC=C(C)C
InChI
InChI=1/C14H26O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h7,12-13H,6,8-10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26O
Molecular Weight 210.2
AlogP 4.37
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 61792-37-8
NORMAN SUSDAT
PubChem 3017288