Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7051551

Structure

InChI Key QZFSNJAQFWEXEA-UHFFFAOYSA-N
Smiles CC(O)C(C)(C)C=CC1CC=C(C)C1(C)C
InChI
InChI=1S/C15H26O/c1-11-7-8-13(15(11,5)6)9-10-14(3,4)12(2)16/h7,9-10,12-13,16H,8H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H26O1
Molecular Weight 222.2
AlogP 3.94
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 107898-54-4
NORMAN SUSDAT
PubChem 53425103
ChemSpider 23349145.0