Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W4TNM2H25S
EPA CompTox DTXSID30239841

Structure

InChI Key IJCNAXBBGXNYCC-UHFFFAOYSA-N
Smiles COCCCCC(=C)CC(C)C
InChI
InChI=1S/C11H22O/c1-10(2)9-11(3)7-5-6-8-12-4/h10H,3,5-9H2,1-2,4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O1
Molecular Weight 170.17
AlogP 3.41
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 9.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 93892-49-0
NORMAN SUSDAT
FDA SRS W4TNM2H25S
PubChem 3022780
ChemSpider 2289195.0