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

C15H19F3HgO5 — CID 16686255

IUPAC[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCOC1(C)C(CCCCO)=C(C)C(=O)/C1=C\[Hg]OC(=O)C(F)(F)F
InChIInChI=1S/C13H19O3.C2HF3O2.Hg/c1-9-11(7-5-6-8-14)13(3,16-4)10(2)12(9)15;3-2(4,5)1(6)7;/h2,14H,5-8H2,1,3-4H3;(H,6,7);/q;;+1/p-1
InChIKeyGFVOEZHADDEKEA-UHFFFAOYSA-M
MW536.90 g/mol
LogP2.44
Rot. Bonds7

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

[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury (PubChem CID 16686255) has the molecular formula C15H19F3HgO5 and a molecular weight of 536.90 g/mol. Its IUPAC name is [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury.

Molecular Properties

Compound Name[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury
PubChem CID16686255
Molecular FormulaC15H19F3HgO5
Molecular Weight536.90 g/mol
Exact Mass538.09
IUPAC Name[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury
SMILESCOC1(C)C(CCCCO)=C(C)C(=O)/C1=C\[Hg]OC(=O)C(F)(F)F
InChIInChI=1S/C13H19O3.C2HF3O2.Hg/c1-9-11(7-5-6-8-14)13(3,16-4)10(2)12(9)15;3-2(4,5)1(6)7;/h2,14H,5-8H2,1,3-4H3;(H,6,7);/q;;+1/p-1
InChIKeyGFVOEZHADDEKEA-UHFFFAOYSA-M
XLogP2.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.90
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[4-(2-Ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid
CID 164746777
[(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)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686223
[(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

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The IUPAC name of [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury (CID 16686255) is [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury.
What is the SMILES notation for [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The canonical SMILES for [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury is COC1(C)C(CCCCO)=C(C)C(=O)/C1=C\[Hg]OC(=O)C(F)(F)F.
What is the InChIKey of [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury?
The InChIKey is GFVOEZHADDEKEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19O3.C2HF3O2.Hg/c1-9-11(7-5-6-8-14)13(3,16-4)10(2)12(9)15;3-2(4,5)1(6)7;/h2,14H,5-8H2,1,3-4H3;(H,6,7);/q;;+1/p-1.
What are the key properties of [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury?
[(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury has a molecular weight of 536.90 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-(4-hydroxybutyl)-2-methoxy-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene]methyl]-(2,2,2-trifluoroacetyl)oxymercury is sourced from PubChem (CID 16686255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).