Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00867498

Structure

InChI Key VITZPKQAMWMVFA-UHFFFAOYSA-N
Smiles O=CC(C)CCC(CC)CCCC
InChI
InChI=1/C12H24O/c1-4-6-7-12(5-2)9-8-11(3)10-13/h10-12H,4-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O
Molecular Weight 184.18
AlogP 3.82
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 68141-14-0
NORMAN SUSDAT
PubChem 109181