Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30162064

Structure

InChI Key BAKOMPNQDRRCQN-UHFFFAOYSA-N
Smiles CCCCCCC(C)(C)C(=O)OC
InChI
InChI=1S/C11H22O2/c1-5-6-7-8-9-11(2,3)10(12)13-4/h5-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O2
Molecular Weight 186.16
AlogP 3.16
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 14250-74-9
NORMAN SUSDAT
PubChem 84291
ChemSpider 76041.0