ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate

C13H12F6O5 — CID 170923102

IUPACethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=C(O)C(F)(F)F)C(=O)C(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H12F6O5/c1-2-24-11(23)5-3-6(9(21)12(14,15)16)8(20)7(4-5)10(22)13(17,18)19/h5-6,22H,2-4H2,1H3
InChIKeyGSPHPPJGVIGHAG-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.65
Rot. Bonds3

About ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate

ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate (PubChem CID 170923102) has the molecular formula C13H12F6O5 and a molecular weight of 362.22 g/mol. Its IUPAC name is ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate
PubChem CID170923102
Molecular FormulaC13H12F6O5
Molecular Weight362.22 g/mol
Exact Mass362.06
IUPAC Nameethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=C(O)C(F)(F)F)C(=O)C(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H12F6O5/c1-2-24-11(23)5-3-6(9(21)12(14,15)16)8(20)7(4-5)10(22)13(17,18)19/h5-6,22H,2-4H2,1H3
InChIKeyGSPHPPJGVIGHAG-UHFFFAOYSA-N
XLogP2.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate (CID 170923102) is ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate is CCOC(=O)C1CC(=C(O)C(F)(F)F)C(=O)C(C(=O)C(F)(F)F)C1.
What is the InChIKey of ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate?
The InChIKey is GSPHPPJGVIGHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O5/c1-2-24-11(23)5-3-6(9(21)12(14,15)16)8(20)7(4-5)10(22)13(17,18)19/h5-6,22H,2-4H2,1H3.
What are the key properties of ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate?
ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate has a molecular weight of 362.22 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate is sourced from PubChem (CID 170923102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).