4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid

C11H8F6O5 — CID 170923103

IUPAC4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC(=C(O)C(F)(F)F)C(=O)C(C(=O)C(F)(F)F)C1
InChIInChI=1S/C11H8F6O5/c12-10(13,14)7(19)4-1-3(9(21)22)2-5(6(4)18)8(20)11(15,16)17/h3-4,20H,1-2H2,(H,21,22)
InChIKeyINHGLDODERKHSV-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.17
Rot. Bonds2

About 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid

4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid (PubChem CID 170923103) has the molecular formula C11H8F6O5 and a molecular weight of 334.17 g/mol. Its IUPAC name is 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid
PubChem CID170923103
Molecular FormulaC11H8F6O5
Molecular Weight334.17 g/mol
Exact Mass334.03
IUPAC Name4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC(=C(O)C(F)(F)F)C(=O)C(C(=O)C(F)(F)F)C1
InChIInChI=1S/C11H8F6O5/c12-10(13,14)7(19)4-1-3(9(21)22)2-5(6(4)18)8(20)11(15,16)17/h3-4,20H,1-2H2,(H,21,22)
InChIKeyINHGLDODERKHSV-UHFFFAOYSA-N
XLogP2.17
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

5,5,5-Trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid
CID 14471247
3-[5-Methyl-6-oxo-2-(2,2,2-trifluoroethyl)cyclohexen-1-yl]propanoic acid
CID 12622118
3-Hydroxy-5-oxo-4-propionyl-cyclohex-3-ene-1-pentanoic acid
CID 85616041
Ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylate
CID 170923102

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid (CID 170923103) is 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid is O=C(O)C1CC(=C(O)C(F)(F)F)C(=O)C(C(=O)C(F)(F)F)C1.
What is the InChIKey of 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid?
The InChIKey is INHGLDODERKHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O5/c12-10(13,14)7(19)4-1-3(9(21)22)2-5(6(4)18)8(20)11(15,16)17/h3-4,20H,1-2H2,(H,21,22).
What are the key properties of 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid?
4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid has a molecular weight of 334.17 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(2,2,2-trifluoroacetyl)-5-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170923103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).