Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30983236

Structure

InChI Key SYLQLBRNBHRVCR-UHFFFAOYSA-N
Smiles O=C(C)C(C)CC1C(=CCCC1(C)C)C
InChI
InChI=1/C14H24O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,11,13H,6,8-9H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H24O
Molecular Weight 208.18
AlogP 3.98
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 64634-93-1
NORMAN SUSDAT
PubChem 3017532