Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90937679

Structure

InChI Key DVAHCHCZPNEYNF-UHFFFAOYSA-N
Smiles O=C(OC)CC1CC(C(=O)C)C1(C)C
InChI
InChI=1/C11H18O3/c1-7(12)9-5-8(11(9,2)3)6-10(13)14-4/h8-9H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O3
Molecular Weight 198.13
AlogP 1.8
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 16978-11-3
NORMAN SUSDAT
PubChem 86494