ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate

C13H17F3O3 — CID 15530329

IUPACethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C(=O)C(F)(F)F)CCC(C)=C(C)C1
InChIInChI=1S/C13H17F3O3/c1-4-19-11(18)12(10(17)13(14,15)16)6-5-8(2)9(3)7-12/h4-7H2,1-3H3
InChIKeyYIVZHZMSIWSFEG-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.19
Rot. Bonds3

About ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate

ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate (PubChem CID 15530329) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate
PubChem CID15530329
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Nameethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C(=O)C(F)(F)F)CCC(C)=C(C)C1
InChIInChI=1S/C13H17F3O3/c1-4-19-11(18)12(10(17)13(14,15)16)6-5-8(2)9(3)7-12/h4-7H2,1-3H3
InChIKeyYIVZHZMSIWSFEG-UHFFFAOYSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate (CID 15530329) is ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1(C(=O)C(F)(F)F)CCC(C)=C(C)C1.
What is the InChIKey of ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is YIVZHZMSIWSFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3/c1-4-19-11(18)12(10(17)13(14,15)16)6-5-8(2)9(3)7-12/h4-7H2,1-3H3.
What are the key properties of ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate?
ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 278.27 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15530329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).