Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90864774

Structure

InChI Key WVMYETLAAOQTLM-UHFFFAOYSA-N
Smiles O=C1C(=C(C)C(C)C(C)(C1)CC)C
InChI
InChI=1/C12H20O/c1-6-12(5)7-11(13)9(3)8(2)10(12)4/h10H,6-7H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O
Molecular Weight 180.15
AlogP 3.35
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 17369-60-7
NORMAN SUSDAT
PubChem 86558