Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID101004971

Structure

InChI Key SCBMFUVUMCIJSO-UHFFFAOYSA-N
Smiles O=C(OCC)COCCC(C)CCC=C(C)C
InChI
InChI=1/C14H26O3/c1-5-17-14(15)11-16-10-9-13(4)8-6-7-12(2)3/h7,13H,5-6,8-11H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26O3
Molecular Weight 242.19
AlogP 3.34
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 84681-90-3
NORMAN SUSDAT
PubChem 3020029