Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2052784

Structure

InChI Key YXFDTUKUWNQPFV-MRVPVSSYSA-N
Smiles CC(C)CC(C)CC(=O)C
InChI
InChI=1S/C9H18O/c1-7(2)5-8(3)6-9(4)10/h7-8H,5-6H2,1-4H3/t8-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O1
Molecular Weight 142.14
AlogP 2.65
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 19549-80-5
NORMAN SUSDAT
PubChem 45085643
ChemSpider 80476.0