[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid

C19H28F3HgO4 — CID 10031070

IUPAC[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCC1=C(C)C(=O)/C(=C\[Hg])C1(C)OC.O=C(O)C(F)(F)F
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);
InChIKeyWDJDRJZDGBIONX-UHFFFAOYSA-N
MW578.01 g/mol
LogP5.11
Rot. Bonds8

About [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid

[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid (PubChem CID 10031070) has the molecular formula C19H28F3HgO4 and a molecular weight of 578.01 g/mol. Its IUPAC name is [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid
PubChem CID10031070
Molecular FormulaC19H28F3HgO4
Molecular Weight578.01 g/mol
Exact Mass579.16
IUPAC Name[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCC1=C(C)C(=O)/C(=C\[Hg])C1(C)OC.O=C(O)C(F)(F)F
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);
InChIKeyWDJDRJZDGBIONX-UHFFFAOYSA-N
XLogP5.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.01
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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)-[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
methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate
CID 10645562
methyl (7E)-7-[(2R)-2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate
CID 11742636
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid?
The IUPAC name of [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid (CID 10031070) is [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid is CCCCCCCCC1=C(C)C(=O)/C(=C\[Hg])C1(C)OC.O=C(O)C(F)(F)F.
What is the InChIKey of [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid?
The InChIKey is WDJDRJZDGBIONX-UHFFFAOYSA-N. 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);.
What are the key properties of [(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid?
[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury;2,2,2-trifluoroacetic acid has a molecular weight of 578.01 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 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]mercury;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10031070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).