Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10867202

Structure

InChI Key LFHQKYSBKVWWOS-UHFFFAOYSA-N
Smiles CC1(C)C2CCC1(C)C(C2)C1CCC(O)CC1
InChI
InChI=1S/C16H28O/c1-15(2)12-8-9-16(15,3)14(10-12)11-4-6-13(17)7-5-11/h11-14,17H,4-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H28O1
Molecular Weight 236.21
AlogP 4.0
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 66072-32-0
NORMAN SUSDAT
PubChem 106674
ChemSpider 96010.0