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

C19H27F3HgO4 — CID 16686223

IUPAC[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCCCCCCCCC1=C(C)C(=O)/C(=C\[Hg]OC(=O)C(F)(F)F)C1(C)OC
InChIInChI=1S/C17H27O2.C2HF3O2.Hg/c1-6-7-8-9-10-11-12-15-13(2)16(18)14(3)17(15,4)19-5;3-2(4,5)1(6)7;/h3H,6-12H2,1-2,4-5H3;(H,6,7);/q;;+1/p-1
InChIKeyDKQHJFIBNSEAOZ-UHFFFAOYSA-M
MW577.01 g/mol
LogP5.03
Rot. Bonds10

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

[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury (PubChem CID 16686223) has the molecular formula C19H27F3HgO4 and a molecular weight of 577.01 g/mol. Its IUPAC name is [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury.

Molecular Properties

Compound Name[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
PubChem CID16686223
Molecular FormulaC19H27F3HgO4
Molecular Weight577.01 g/mol
Exact Mass578.16
IUPAC Name[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCCCCCCCCC1=C(C)C(=O)/C(=C\[Hg]OC(=O)C(F)(F)F)C1(C)OC
InChIInChI=1S/C17H27O2.C2HF3O2.Hg/c1-6-7-8-9-10-11-12-15-13(2)16(18)14(3)17(15,4)19-5;3-2(4,5)1(6)7;/h3H,6-12H2,1-2,4-5H3;(H,6,7);/q;;+1/p-1
InChIKeyDKQHJFIBNSEAOZ-UHFFFAOYSA-M
XLogP5.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.01
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

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)-[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
[(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-methylidene-3-octylcyclopent-2-en-1-one
CID 10024222

Frequently Asked Questions

What is the IUPAC name of [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The IUPAC name of [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury (CID 16686223) is [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury.
What is the SMILES notation for [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The canonical SMILES for [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury is CCCCCCCCC1=C(C)C(=O)/C(=C\[Hg]OC(=O)C(F)(F)F)C1(C)OC.
What is the InChIKey of [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The InChIKey is DKQHJFIBNSEAOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27O2.C2HF3O2.Hg/c1-6-7-8-9-10-11-12-15-13(2)16(18)14(3)17(15,4)19-5;3-2(4,5)1(6)7;/h3H,6-12H2,1-2,4-5H3;(H,6,7);/q;;+1/p-1.
What are the key properties of [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury?
[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury has a molecular weight of 577.01 g/mol, XLogP of 5.03, 10 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-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury is sourced from PubChem (CID 16686223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).