Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TFK3B71TRY
EPA CompTox DTXSID60885370

Structure

InChI Key XLOPRKKSAJMMEW-HTQZYQBOSA-N
Smiles CC(=CC1[C@H](C(=O)O)C1(C)C)C
InChI
InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O2
Molecular Weight 168.12
AlogP 2.31
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 37.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 26771-06-2
NORMAN SUSDAT
FDA SRS TFK3B71TRY
PubChem 20755
ChemSpider 19543.0