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

Structure

InChI Key UZFLPKAIBPNNCA-ABZNLYFFSA-N
Smiles CC(=O)C=C[C@@H]1C(=CCCC1(C)C)C
InChI
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O1
Molecular Weight 192.15
AlogP 3.51
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 24190-29-2
NORMAN SUSDAT