Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80960017

Structure

InChI Key BHIKFSYWWLGMRR-UHFFFAOYSA-N
Smiles O=C(CC)CCCC(C)CCC=C(C)C
InChI
InChI=1/C14H26O/c1-5-14(15)11-7-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26O
Molecular Weight 210.2
AlogP 4.52
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 39268-96-7
NORMAN SUSDAT
PubChem 3016068