4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene

C9H13F3O2 — CID 138465312

IUPAC4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene
SMILESCOC1(C)CCC=CC1OC(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-8(13-2)6-4-3-5-7(8)14-9(10,11)12/h3,5,7H,4,6H2,1-2H3
InChIKeyUNJOPMDJMVMJGF-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.65
Rot. Bonds2

About 4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene

4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene (PubChem CID 138465312) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene.

Molecular Properties

Compound Name4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene
PubChem CID138465312
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene
SMILESCOC1(C)CCC=CC1OC(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-8(13-2)6-4-3-5-7(8)14-9(10,11)12/h3,5,7H,4,6H2,1-2H3
InChIKeyUNJOPMDJMVMJGF-UHFFFAOYSA-N
XLogP2.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene?
The IUPAC name of 4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene (CID 138465312) is 4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene.
What is the SMILES notation for 4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene?
The canonical SMILES for 4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene is COC1(C)CCC=CC1OC(F)(F)F.
What is the InChIKey of 4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene?
The InChIKey is UNJOPMDJMVMJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-8(13-2)6-4-3-5-7(8)14-9(10,11)12/h3,5,7H,4,6H2,1-2H3.
What are the key properties of 4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene?
4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene has a molecular weight of 210.19 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-3-(trifluoromethoxy)cyclohexene is sourced from PubChem (CID 138465312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).