ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate

C11H13F3O3 — CID 134891115

IUPACethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1C(C(F)(F)F)=CC(=O)CC1C
InChIInChI=1S/C11H13F3O3/c1-3-17-10(16)9-6(2)4-7(15)5-8(9)11(12,13)14/h5-6,9H,3-4H2,1-2H3
InChIKeyWQAZLSJAFIXYSB-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.26
Rot. Bonds2

About ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate

ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate (PubChem CID 134891115) has the molecular formula C11H13F3O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
PubChem CID134891115
Molecular FormulaC11H13F3O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Nameethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1C(C(F)(F)F)=CC(=O)CC1C
InChIInChI=1S/C11H13F3O3/c1-3-17-10(16)9-6(2)4-7(15)5-8(9)11(12,13)14/h5-6,9H,3-4H2,1-2H3
InChIKeyWQAZLSJAFIXYSB-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate (CID 134891115) is ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate is CCOC(=O)C1C(C(F)(F)F)=CC(=O)CC1C.
What is the InChIKey of ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is WQAZLSJAFIXYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3/c1-3-17-10(16)9-6(2)4-7(15)5-8(9)11(12,13)14/h5-6,9H,3-4H2,1-2H3.
What are the key properties of ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate?
ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 250.22 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 134891115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).