Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AH52EU7FVN
EPA CompTox DTXSID2052366

Structure

InChI Key RDHNTAXPFZIMDN-UHFFFAOYSA-N
Smiles COC(OC)C(C)(C)CC=C(C)C
InChI
InChI=1S/C11H22O2/c1-9(2)7-8-11(3,4)10(12-5)13-6/h7,10H,8H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O2
Molecular Weight 186.16
AlogP 2.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 18.46
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 67674-46-8
NORMAN SUSDAT
FDA SRS AH52EU7FVN
PubChem 106766
ChemSpider 96095.0