potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate

C5H4F3KO2 — CID 161493638

IUPACpotassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate
SMILESC/C(=C\[O-])C(=O)C(F)(F)F.[K+]
InChIInChI=1S/C5H5F3O2.K/c1-3(2-9)4(10)5(6,7)8;/h2,9H,1H3;/q;+1/p-1/b3-2+;
InChIKeyBWIHZISQJABLRJ-SQQVDAMQSA-M
MW192.18 g/mol
LogP-2.61
Rot. Bonds1

About potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate

potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate (PubChem CID 161493638) has the molecular formula C5H4F3KO2 and a molecular weight of 192.18 g/mol. Its IUPAC name is potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate.

Molecular Properties

Compound Namepotassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate
PubChem CID161493638
Molecular FormulaC5H4F3KO2
Molecular Weight192.18 g/mol
Exact Mass191.98
IUPAC Namepotassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate
SMILESC/C(=C\[O-])C(=O)C(F)(F)F.[K+]
InChIInChI=1S/C5H5F3O2.K/c1-3(2-9)4(10)5(6,7)8;/h2,9H,1H3;/q;+1/p-1/b3-2+;
InChIKeyBWIHZISQJABLRJ-SQQVDAMQSA-M
XLogP-2.61
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate?
The IUPAC name of potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate (CID 161493638) is potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate.
What is the SMILES notation for potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate?
The canonical SMILES for potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate is C/C(=C\[O-])C(=O)C(F)(F)F.[K+].
What is the InChIKey of potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate?
The InChIKey is BWIHZISQJABLRJ-SQQVDAMQSA-M. The full InChI is InChI=1S/C5H5F3O2.K/c1-3(2-9)4(10)5(6,7)8;/h2,9H,1H3;/q;+1/p-1/b3-2+;.
What are the key properties of potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate?
potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate has a molecular weight of 192.18 g/mol, XLogP of -2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate is sourced from PubChem (CID 161493638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).