Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90968680

Structure

InChI Key YVCKCKBEWSFPIW-UHFFFAOYSA-N
Smiles O=CC=CC(=CCC1=C(C)CCCC1(C)C)C
InChI
InChI=1/C16H24O/c1-13(7-6-12-17)9-10-15-14(2)8-5-11-16(15,3)4/h6-7,9,12H,5,8,10-11H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H24O
Molecular Weight 232.18
AlogP 4.6
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 53892-69-6
NORMAN SUSDAT
PubChem 103854