Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40886401

Structure

InChI Key RFMGDEQGIOAYPI-UHFFFAOYSA-N
Smiles OC1(CC=C)CC2CC1C3CCCC23
InChI
InChI=1/C13H20O/c1-2-6-13(14)8-9-7-12(13)11-5-3-4-10(9)11/h2,9-12,14H,1,3-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O
Molecular Weight 192.15
AlogP 2.75
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 60472-29-9
NORMAN SUSDAT
PubChem 108464