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

C11H11F3HgO4 — CID 16686381

IUPAC[(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCOC1(C)C=C(C)C(=O)/C1=C\[Hg]OC(=O)C(F)(F)F
InChIInChI=1S/C9H11O2.C2HF3O2.Hg/c1-6-5-9(3,11-4)7(2)8(6)10;3-2(4,5)1(6)7;/h2,5H,1,3-4H3;(H,6,7);/q;;+1/p-1
InChIKeyWZZIOBGBZRWYTQ-UHFFFAOYSA-M
MW464.79 g/mol
LogP1.91
Rot. Bonds3

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

[(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury (PubChem CID 16686381) has the molecular formula C11H11F3HgO4 and a molecular weight of 464.79 g/mol. Its IUPAC name is [(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury.

Molecular Properties

Compound Name[(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
PubChem CID16686381
Molecular FormulaC11H11F3HgO4
Molecular Weight464.79 g/mol
Exact Mass466.03
IUPAC Name[(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCOC1(C)C=C(C)C(=O)/C1=C\[Hg]OC(=O)C(F)(F)F
InChIInChI=1S/C9H11O2.C2HF3O2.Hg/c1-6-5-9(3,11-4)7(2)8(6)10;3-2(4,5)1(6)7;/h2,5H,1,3-4H3;(H,6,7);/q;;+1/p-1
InChIKeyWZZIOBGBZRWYTQ-UHFFFAOYSA-M
XLogP1.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.79
LogP ≤ 51.91
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'}

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

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Related Compounds

[(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-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686221
[(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
4-Methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one
CID 10017253
[(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury
CID 10253904

Frequently Asked Questions

What is the IUPAC name of [(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The IUPAC name of [(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury (CID 16686381) is [(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury.
What is the SMILES notation for [(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The canonical SMILES for [(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury is COC1(C)C=C(C)C(=O)/C1=C\[Hg]OC(=O)C(F)(F)F.
What is the InChIKey of [(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The InChIKey is WZZIOBGBZRWYTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11O2.C2HF3O2.Hg/c1-6-5-9(3,11-4)7(2)8(6)10;3-2(4,5)1(6)7;/h2,5H,1,3-4H3;(H,6,7);/q;;+1/p-1.
What are the key properties of [(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
[(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury has a molecular weight of 464.79 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury is sourced from PubChem (CID 16686381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).