[(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury

C15H19F3HgO4 — CID 16686385

IUPAC[(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCCCCC1=C(C)C(=O)/C(=C\[Hg]OC(=O)C(F)(F)F)C1(C)OC
InChIInChI=1S/C13H19O2.C2HF3O2.Hg/c1-6-7-8-11-9(2)12(14)10(3)13(11,4)15-5;3-2(4,5)1(6)7;/h3H,6-8H2,1-2,4-5H3;(H,6,7);/q;;+1/p-1
InChIKeyOYENTGYUGNOPHN-UHFFFAOYSA-M
MW520.90 g/mol
LogP3.47
Rot. Bonds6

About [(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury

[(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury (PubChem CID 16686385) has the molecular formula C15H19F3HgO4 and a molecular weight of 520.90 g/mol. Its IUPAC name is [(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury.

Molecular Properties

Compound Name[(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
PubChem CID16686385
Molecular FormulaC15H19F3HgO4
Molecular Weight520.90 g/mol
Exact Mass522.09
IUPAC Name[(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCCCCC1=C(C)C(=O)/C(=C\[Hg]OC(=O)C(F)(F)F)C1(C)OC
InChIInChI=1S/C13H19O2.C2HF3O2.Hg/c1-6-7-8-11-9(2)12(14)10(3)13(11,4)15-5;3-2(4,5)1(6)7;/h3H,6-8H2,1-2,4-5H3;(H,6,7);/q;;+1/p-1
InChIKeyOYENTGYUGNOPHN-UHFFFAOYSA-M
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-(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)-(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
[(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
[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686542
[(Z)-(2-methoxy-2,4-dimethyl-5-oxo-3-propylcyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686625
[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury
CID 10029226

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The IUPAC name of [(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury (CID 16686385) is [(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury.
What is the SMILES notation for [(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The canonical SMILES for [(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury is CCCCC1=C(C)C(=O)/C(=C\[Hg]OC(=O)C(F)(F)F)C1(C)OC.
What is the InChIKey of [(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The InChIKey is OYENTGYUGNOPHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19O2.C2HF3O2.Hg/c1-6-7-8-11-9(2)12(14)10(3)13(11,4)15-5;3-2(4,5)1(6)7;/h3H,6-8H2,1-2,4-5H3;(H,6,7);/q;;+1/p-1.
What are the key properties of [(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
[(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury has a molecular weight of 520.90 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3-butyl-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury is sourced from PubChem (CID 16686385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).