Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30239826

Structure

InChI Key RLDRENCYLPKBFK-UHFFFAOYSA-N
Smiles CC(=CC(=O)C1=C(C)CC(C)(C)CC1)C
InChI
InChI=1S/C14H22O/c1-10(2)8-13(15)12-6-7-14(4,5)9-11(12)3/h8H,6-7,9H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O1
Molecular Weight 206.17
AlogP 4.05
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 93882-36-1
NORMAN SUSDAT
PubChem 3022759
ChemSpider 2289177.0