Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3052303

Structure

InChI Key QMXBURPYNWBMJR-UHFFFAOYSA-N
Smiles COC(C)(C)CCCC(C)C=O
InChI
InChI=1S/C10H20O2/c1-9(8-11)6-5-7-10(2,3)12-4/h8-9H,5-7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O2
Molecular Weight 172.15
AlogP 2.42
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 62439-41-2
NORMAN SUSDAT
PubChem 112491
ChemSpider 100821.0