[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid

C15H20F3HgO4 — CID 10414347

IUPAC[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid
SMILESCCCCC1=CC(=O)/C(=C(/C)[Hg])C1(C)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19O2.C2HF3O2.Hg/c1-5-7-8-10-9-12(14)11(6-2)13(10,3)15-4;3-2(4,5)1(6)7;/h9H,5,7-8H2,1-4H3;(H,6,7);
InChIKeyQITCAIZPUKMBHS-UHFFFAOYSA-N
MW521.91 g/mol
LogP3.54
Rot. Bonds4

About [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid

[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid (PubChem CID 10414347) has the molecular formula C15H20F3HgO4 and a molecular weight of 521.91 g/mol. Its IUPAC name is [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid
PubChem CID10414347
Molecular FormulaC15H20F3HgO4
Molecular Weight521.91 g/mol
Exact Mass523.10
IUPAC Name[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid
SMILESCCCCC1=CC(=O)/C(=C(/C)[Hg])C1(C)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19O2.C2HF3O2.Hg/c1-5-7-8-10-9-12(14)11(6-2)13(10,3)15-4;3-2(4,5)1(6)7;/h9H,5,7-8H2,1-4H3;(H,6,7);
InChIKeyQITCAIZPUKMBHS-UHFFFAOYSA-N
XLogP3.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.91
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-Ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid
CID 164746777
[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid
CID 10029225
[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid
CID 10031070
[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]mercury;2,2,2-trifluoroacetic acid
CID 10052908
[(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid
CID 10253903
[(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid
CID 10256147
[(Z)-(2-methoxy-2,4-dimethyl-5-oxo-3-propylcyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid
CID 10481331
[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686221
[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686223
[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686255
[(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686385
[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686542

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid (CID 10414347) is [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid is CCCCC1=CC(=O)/C(=C(/C)[Hg])C1(C)OC.O=C(O)C(F)(F)F.
What is the InChIKey of [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid?
The InChIKey is QITCAIZPUKMBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O2.C2HF3O2.Hg/c1-5-7-8-10-9-12(14)11(6-2)13(10,3)15-4;3-2(4,5)1(6)7;/h9H,5,7-8H2,1-4H3;(H,6,7);.
What are the key properties of [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid?
[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid has a molecular weight of 521.91 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10414347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).