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

Structure

InChI Key UKKYKDNJYATJBV-KTKRTIGZSA-N
Smiles O=C(OC(CC(C)C)CC(C)C)C=CC(=O)OC(CC(C)C)CC(C)C
InChI
InChI=1/C22H40O4/c1-15(2)11-19(12-16(3)4)25-21(23)9-10-22(24)26-20(13-17(5)6)14-18(7)8/h9-10,15-20H,11-14H2,1-8H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H40O4
Molecular Weight 368.29
AlogP 5.55
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 52.6
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 53926-30-0
NORMAN SUSDAT
PubChem 6437052