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

Structure

InChI Key JAKFDYGDDRCJLY-YUSALJHKSA-N
Smiles CC(C)[C@@H]1CC[C@@H](C)[C@@H](C1)OC(C)=O
InChI
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O2
Molecular Weight 198.16
AlogP 3.01
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5256-66-6
NORMAN SUSDAT