Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0074398

Structure

InChI Key PQQOQXUYGRGYEK-GXSJLCMTSA-N
Smiles CC1CCCC(C)(C)C1(O)C#C
InChI
InChI=1S/C11H18O/c1-5-11(12)9(2)7-6-8-10(11,3)4/h1,9,12H,6-8H2,2-4H3/t9-,11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O1
Molecular Weight 166.14
AlogP 2.2
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 26005-41-4
NORMAN SUSDAT
PubChem 7567541
ChemSpider 104815.0