Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00887833

Structure

InChI Key ZEBHRRNMSFKVIM-UHFFFAOYSA-N
Smiles O(CCCC)CCC(C)CCC=C(C)C
InChI
InChI=1/C14H28O/c1-5-6-11-15-12-10-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H28O
Molecular Weight 212.21
AlogP 4.58
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 9.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 71077-30-0
NORMAN SUSDAT
PubChem 116735