Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XUT0C28KSI
EPA CompTox DTXSID4041444

Structure

InChI Key UPVLGOPSYZTLGB-UHFFFAOYNA-N
Smiles CCCC(C)CCC(=O)C
InChI
InChI=1S/C9H18O/c1-4-5-8(2)6-7-9(3)10/h8H,4-7H2,1-3H3/t8-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O1
Molecular Weight 142.14
AlogP 2.79
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 58654-67-4
NORMAN SUSDAT
FDA SRS XUT0C28KSI
ChemSpider 39039.0