Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1065764

Structure

InChI Key LUQSSEXHMSLJQS-UHFFFAOYSA-N
Smiles CCCCCCCCCc1cc(C)c(O)cc1
InChI
InChI=1S/C16H26O/c1-3-4-5-6-7-8-9-10-15-11-12-16(17)14(2)13-15/h11-13,17H,3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26O1
Molecular Weight 234.2
AlogP 4.99
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 20.23
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 14417-90-4
NORMAN SUSDAT
PubChem 84426
ChemSpider 76157.0