Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20968911

Structure

InChI Key QTFZJAKYCVIQBN-UHFFFAOYSA-N
Smiles O=C(OCCCC)CC(O)(C=C(C)C)C
InChI
InChI=1/C12H22O3/c1-5-6-7-15-11(13)9-12(4,14)8-10(2)3/h8,14H,5-7,9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O3
Molecular Weight 214.16
AlogP 2.44
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 46.53
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 54074-74-7
NORMAN SUSDAT
PubChem 103872