Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30888318

Structure

InChI Key WLQBAWNOQKUECX-VOTSOKGWSA-N
Smiles O=C(OCCC(C)C)C=CCCC
InChI
InChI=1/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O2
Molecular Weight 184.15
AlogP 2.93
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 72928-34-8
NORMAN SUSDAT
PubChem 6442048