Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U7ZD35QA5Q
EPA CompTox DTXSID4059708

Structure

InChI Key TUFZRYOCZCLYJO-UHFFFAOYSA-N
Smiles CC(C)(C)CC(=C)CC(C)(C)C
InChI
InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h1,8-9H2,2-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24
Molecular Weight 168.19
AlogP 4.42
Number of Rotational Bond 2.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 141-70-8
NORMAN SUSDAT
FDA SRS U7ZD35QA5Q
PubChem 67334
ChemSpider 60665.0