Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 797XM9SH6U
EPA CompTox DTXSID8029367

Structure

InChI Key NCTBYWFEJFTVEL-UHFFFAOYSA-N
Smiles CCC(C)COC(=O)C=C
InChI
InChI=1S/C8H14O2/c1-4-7(3)6-10-8(9)5-2/h5,7H,2,4,6H2,1,3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O2
Molecular Weight 142.1
AlogP 1.76
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 44914-03-6
NORMAN SUSDAT
FDA SRS 797XM9SH6U
PubChem 162070
ChemSpider 142338.0