Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AM4D4646ZW

Structure

InChI Key XNGKCOFXDHYSGR-UHFFFAOYSA-N
Smiles CC(C)=CCCc1cocc1
InChI
InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O1
Molecular Weight 150.1
AlogP 3.18
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 13.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 539-52-6
NORMAN SUSDAT
FDA SRS AM4D4646ZW