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

C14H18F3HgO4 — CID 10029225

IUPAC[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid
SMILESCCCCC1=CC(=O)/C(=C\[Hg])C1(C)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17O2.C2HF3O2.Hg/c1-5-6-7-10-8-11(13)9(2)12(10,3)14-4;3-2(4,5)1(6)7;/h2,8H,5-7H2,1,3-4H3;(H,6,7);
InChIKeyOUTHUWXBLFBSCY-UHFFFAOYSA-N
MW507.88 g/mol
LogP3.15
Rot. Bonds4

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

[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid (PubChem CID 10029225) has the molecular formula C14H18F3HgO4 and a molecular weight of 507.88 g/mol. Its IUPAC name is [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid
PubChem CID10029225
Molecular FormulaC14H18F3HgO4
Molecular Weight507.88 g/mol
Exact Mass509.09
IUPAC Name[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid
SMILESCCCCC1=CC(=O)/C(=C\[Hg])C1(C)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17O2.C2HF3O2.Hg/c1-5-6-7-10-8-11(13)9(2)12(10,3)14-4;3-2(4,5)1(6)7;/h2,8H,5-7H2,1,3-4H3;(H,6,7);
InChIKeyOUTHUWXBLFBSCY-UHFFFAOYSA-N
XLogP3.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.88
LogP ≤ 53.15
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

[(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
[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]mercury;2,2,2-trifluoroacetic acid
CID 10414347
[(Z)-(2-methoxy-2,4-dimethyl-5-oxo-3-propylcyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid
CID 10481331
methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate
CID 10645562
methyl (7E)-7-[(2R)-2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate
CID 11742636
[(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

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid?
The IUPAC name of [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid (CID 10029225) is [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid is CCCCC1=CC(=O)/C(=C\[Hg])C1(C)OC.O=C(O)C(F)(F)F.
What is the InChIKey of [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid?
The InChIKey is OUTHUWXBLFBSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O2.C2HF3O2.Hg/c1-5-6-7-10-8-11(13)9(2)12(10,3)14-4;3-2(4,5)1(6)7;/h2,8H,5-7H2,1,3-4H3;(H,6,7);.
What are the key properties of [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid?
[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid has a molecular weight of 507.88 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10029225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).