Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70866675

Structure

InChI Key AISADLWIINCFJS-UHFFFAOYSA-N
Smiles CC(C=O)C=C/C1C(=CCCC1(C)C)C
InChI
InChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h6-8,10-11,13H,5,9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O1
Molecular Weight 206.17
AlogP 3.76
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 58102-02-6
NORMAN SUSDAT
PubChem 6436703
ChemSpider 4941322.0