Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4052211

Structure

InChI Key ODULZPPCXSTHDT-UHFFFAOYSA-N
Smiles CC(C)=CCCC(=C)CC=O
InChI
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,8H,3-4,6-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O1
Molecular Weight 152.12
AlogP 2.88
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 55050-40-3
NORMAN SUSDAT
PubChem 108662
ChemSpider 97707.0