octanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury

C22H40Hg2O6 — CID 16683657

IUPACoctanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury
SMILESCCCCCCCC(=O)O[Hg]CC1COC(C[Hg]OC(=O)CCCCCCC)CO1
InChIInChI=1S/2C8H16O2.C6H10O2.2Hg/c2*1-2-3-4-5-6-7-8(9)10;1-5-3-8-6(2)4-7-5;;/h2*2-7H2,1H3,(H,9,10);5-6H,1-4H2;;/q;;;2*+1/p-2
InChIKeyXCIGTABUQFDIRT-UHFFFAOYSA-L
MW801.74 g/mol
LogP5.41
Rot. Bonds18

About octanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury

octanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury (PubChem CID 16683657) has the molecular formula C22H40Hg2O6 and a molecular weight of 801.74 g/mol. Its IUPAC name is octanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury.

Molecular Properties

Compound Nameoctanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury
PubChem CID16683657
Molecular FormulaC22H40Hg2O6
Molecular Weight801.74 g/mol
Exact Mass804.22
IUPAC Nameoctanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury
SMILESCCCCCCCC(=O)O[Hg]CC1COC(C[Hg]OC(=O)CCCCCCC)CO1
InChIInChI=1S/2C8H16O2.C6H10O2.2Hg/c2*1-2-3-4-5-6-7-8(9)10;1-5-3-8-6(2)4-7-5;;/h2*2-7H2,1H3,(H,9,10);5-6H,1-4H2;;/q;;;2*+1/p-2
InChIKeyXCIGTABUQFDIRT-UHFFFAOYSA-L
XLogP5.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.74
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury?
The IUPAC name of octanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury (CID 16683657) is octanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury.
What is the SMILES notation for octanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury?
The canonical SMILES for octanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury is CCCCCCCC(=O)O[Hg]CC1COC(C[Hg]OC(=O)CCCCCCC)CO1.
What is the InChIKey of octanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury?
The InChIKey is XCIGTABUQFDIRT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H16O2.C6H10O2.2Hg/c2*1-2-3-4-5-6-7-8(9)10;1-5-3-8-6(2)4-7-5;;/h2*2-7H2,1H3,(H,9,10);5-6H,1-4H2;;/q;;;2*+1/p-2.
What are the key properties of octanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury?
octanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury has a molecular weight of 801.74 g/mol, XLogP of 5.41, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octanoyloxy-[[5-(octanoyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury is sourced from PubChem (CID 16683657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).