Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID701001094

Structure

InChI Key DCDRFQMZVITJAD-UHFFFAOYSA-N
Smiles O=C(C)C(C=C)(C)CC=C(C)C
InChI
InChI=1/C11H18O/c1-6-11(5,10(4)12)8-7-9(2)3/h6-7H,1,8H2,2-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O
Molecular Weight 166.14
AlogP 3.12
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 80192-39-8
NORMAN SUSDAT
PubChem 3018913