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

Structure

InChI Key ODNZGWQSPYLHGS-UHFFFAOYSA-N
Smiles CC1=C2CC(C(CC2OC1=O)(C)C=C)C(=C)C(=O)OC
InChI
InChI=1S/C16H20O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,12-13H,1,3,7-8H2,2,4-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20O4
Molecular Weight 276.14
AlogP 2.56
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.6
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 19892-19-4
NORMAN SUSDAT
PubChem 538432
ChemSpider 468897.0