Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70867627

Structure

InChI Key USPADFUBVAGYOJ-UHFFFAOYSA-N
Smiles O=C(OCCCC)C(CC)CCCC
InChI
InChI=1/C12H24O2/c1-4-7-9-11(6-3)12(13)14-10-8-5-2/h11H,4-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O2
Molecular Weight 200.18
AlogP 3.55
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68443-63-0
NORMAN SUSDAT
PubChem 109380