Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90886633

Structure

InChI Key LYXVXHDZNUEEGM-UHFFFAOYSA-N
Smiles CC(OC=O)C1CC=C(C)CC1(C)C
InChI
InChI=1S/C12H20O2/c1-9-5-6-11(10(2)14-8-13)12(3,4)7-9/h5,8,10-11H,6-7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O2
Molecular Weight 196.15
AlogP 2.93
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 63649-51-4
NORMAN SUSDAT
PubChem 112703
ChemSpider 101015.0