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

C14H17F3HgO4 — CID 16686221

IUPAC[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCCCCC1=CC(=O)/C(=C\[Hg]OC(=O)C(F)(F)F)C1(C)OC
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);/q;;+1/p-1
InChIKeyCNWQUGBNJJOHDA-UHFFFAOYSA-M
MW506.87 g/mol
LogP3.08
Rot. Bonds6

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

[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury (PubChem CID 16686221) has the molecular formula C14H17F3HgO4 and a molecular weight of 506.87 g/mol. Its IUPAC name is [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury.

Molecular Properties

Compound Name[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
PubChem CID16686221
Molecular FormulaC14H17F3HgO4
Molecular Weight506.87 g/mol
Exact Mass508.08
IUPAC Name[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCCCCC1=CC(=O)/C(=C\[Hg]OC(=O)C(F)(F)F)C1(C)OC
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);/q;;+1/p-1
InChIKeyCNWQUGBNJJOHDA-UHFFFAOYSA-M
XLogP3.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.87
LogP ≤ 53.08
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 [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The IUPAC name of [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury (CID 16686221) is [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury.
What is the SMILES notation for [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The canonical SMILES for [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury is CCCCC1=CC(=O)/C(=C\[Hg]OC(=O)C(F)(F)F)C1(C)OC.
What is the InChIKey of [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The InChIKey is CNWQUGBNJJOHDA-UHFFFAOYSA-M. 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);/q;;+1/p-1.
What are the key properties of [(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury has a molecular weight of 506.87 g/mol, XLogP of 3.08, 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-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury is sourced from PubChem (CID 16686221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).