(4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury

C22H24Hg2O6 — CID 16683666

IUPAC(4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury
SMILESCc1ccc(C(=O)O[Hg]CC2COC(C[Hg]OC(=O)c3ccc(C)cc3)CO2)cc1
InChIInChI=1S/2C8H8O2.C6H10O2.2Hg/c2*1-6-2-4-7(5-3-6)8(9)10;1-5-3-8-6(2)4-7-5;;/h2*2-5H,1H3,(H,9,10);5-6H,1-4H2;;/q;;;2*+1/p-2
InChIKeyFKTBTBGQVCKVJI-UHFFFAOYSA-L
MW785.61 g/mol
LogP3.93
Rot. Bonds8

About (4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury

(4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury (PubChem CID 16683666) has the molecular formula C22H24Hg2O6 and a molecular weight of 785.61 g/mol. Its IUPAC name is (4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury.

Molecular Properties

Compound Name(4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury
PubChem CID16683666
Molecular FormulaC22H24Hg2O6
Molecular Weight785.61 g/mol
Exact Mass788.10
IUPAC Name(4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury
SMILESCc1ccc(C(=O)O[Hg]CC2COC(C[Hg]OC(=O)c3ccc(C)cc3)CO2)cc1
InChIInChI=1S/2C8H8O2.C6H10O2.2Hg/c2*1-6-2-4-7(5-3-6)8(9)10;1-5-3-8-6(2)4-7-5;;/h2*2-5H,1H3,(H,9,10);5-6H,1-4H2;;/q;;;2*+1/p-2
InChIKeyFKTBTBGQVCKVJI-UHFFFAOYSA-L
XLogP3.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.61
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury?
The IUPAC name of (4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury (CID 16683666) is (4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury.
What is the SMILES notation for (4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury?
The canonical SMILES for (4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury is Cc1ccc(C(=O)O[Hg]CC2COC(C[Hg]OC(=O)c3ccc(C)cc3)CO2)cc1.
What is the InChIKey of (4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury?
The InChIKey is FKTBTBGQVCKVJI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H8O2.C6H10O2.2Hg/c2*1-6-2-4-7(5-3-6)8(9)10;1-5-3-8-6(2)4-7-5;;/h2*2-5H,1H3,(H,9,10);5-6H,1-4H2;;/q;;;2*+1/p-2.
What are the key properties of (4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury?
(4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury has a molecular weight of 785.61 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury is sourced from PubChem (CID 16683666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).