Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3071802

Structure

InChI Key KKMHPBMLAANVOR-UHFFFAOYSA-N
Smiles CC/C(=C/CC(C)(C)C(=O)OC)/C
InChI
InChI=1S/C11H20O2/c1-6-9(2)7-8-11(3,4)10(12)13-5/h7H,6,8H2,1-5H3/b9-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O2
Molecular Weight 184.15
AlogP 2.93
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 68891-90-7
NORMAN SUSDAT
ChemSpider 4942213.0