Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7052022

Structure

InChI Key DDFGFKGJBOILQZ-UHFFFAOYSA-N
Smiles CC1(C)C2CC=C(CCC=O)C1C2
InChI
InChI=1S/C12H18O/c1-12(2)10-6-5-9(4-3-7-13)11(12)8-10/h5,7,10-11H,3-4,6,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O1
Molecular Weight 178.14
AlogP 2.96
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 33885-51-7
NORMAN SUSDAT
PubChem 118111
ChemSpider 105548.0