Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50888815

Structure

InChI Key IFQZADDJTDGGCP-UHFFFAOYSA-N
Smiles CC(C)C12CCC(C)(O1)C(O)C2
InChI
InChI=1S/C10H18O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8,11H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O2
Molecular Weight 170.13
AlogP 1.71
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 29.46
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 87172-89-2
NORMAN SUSDAT
PubChem 113623
ChemSpider 101811.0