Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID301005575

Structure

InChI Key HQLAVQPOKLGNDL-UHFFFAOYSA-N
Smiles O=CC(CCC)CC(C)CC
InChI
InChI=1/C10H20O/c1-4-6-10(8-11)7-9(3)5-2/h8-10H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O
Molecular Weight 156.15
AlogP 3.04
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 85153-29-3
NORMAN SUSDAT
PubChem 3020424