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

C15H19F3HgO4 — CID 16686542

IUPAC[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCCCCC1=CC(=O)/C(=C(/C)[Hg]OC(=O)C(F)(F)F)C1(C)OC
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);/q;;+1/p-1
InChIKeyOORRQUFYRLNHTJ-UHFFFAOYSA-M
MW520.90 g/mol
LogP3.47
Rot. Bonds6

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

[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury (PubChem CID 16686542) has the molecular formula C15H19F3HgO4 and a molecular weight of 520.90 g/mol. Its IUPAC name is [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury.

Molecular Properties

Compound Name[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury
PubChem CID16686542
Molecular FormulaC15H19F3HgO4
Molecular Weight520.90 g/mol
Exact Mass522.09
IUPAC Name[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCCCCC1=CC(=O)/C(=C(/C)[Hg]OC(=O)C(F)(F)F)C1(C)OC
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);/q;;+1/p-1
InChIKeyOORRQUFYRLNHTJ-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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Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury?
The IUPAC name of [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury (CID 16686542) is [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury.
What is the SMILES notation for [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury?
The canonical SMILES for [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury is CCCCC1=CC(=O)/C(=C(/C)[Hg]OC(=O)C(F)(F)F)C1(C)OC.
What is the InChIKey of [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury?
The InChIKey is OORRQUFYRLNHTJ-UHFFFAOYSA-M. 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);/q;;+1/p-1.
What are the key properties of [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury?
[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(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 [(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury is sourced from PubChem (CID 16686542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).