Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80240467

Structure

InChI Key OBQBHLUEVSMCJS-VOTSOKGWSA-N
Smiles CCC/C=C/C(=O)OCC(C)C
InChI
InChI=1S/C10H18O2/c1-4-5-6-7-10(11)12-8-9(2)3/h6-7,9H,4-5,8H2,1-3H3/b7-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O2
Molecular Weight 170.13
AlogP 2.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 94088-34-3
NORMAN SUSDAT
PubChem 5744234
ChemSpider 4675702.0