5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate

C28H46Hg2O6 — CID 102529685

IUPAC5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCCCCCOC1=C=C=C(OCCCCCCCC)C(C)=C1C.[Hg+].[Hg+]
InChIInChI=1S/C24H40O2.2C2H4O2.2Hg/c1-5-7-9-11-13-15-19-25-23-17-18-24(22(4)21(23)3)26-20-16-14-12-10-8-6-2;2*1-2(3)4;;/h5-16,19-20H2,1-4H3;2*1H3,(H,3,4);;/q;;;2*+1/p-2
InChIKeyFHHHOXOCCWKIQF-UHFFFAOYSA-L
MW879.85 g/mol
LogP5.12
Rot. Bonds16

About 5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate

5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate (PubChem CID 102529685) has the molecular formula C28H46Hg2O6 and a molecular weight of 879.85 g/mol. Its IUPAC name is 5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate.

Molecular Properties

Compound Name5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate
PubChem CID102529685
Molecular FormulaC28H46Hg2O6
Molecular Weight879.85 g/mol
Exact Mass882.27
IUPAC Name5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCCCCCOC1=C=C=C(OCCCCCCCC)C(C)=C1C.[Hg+].[Hg+]
InChIInChI=1S/C24H40O2.2C2H4O2.2Hg/c1-5-7-9-11-13-15-19-25-23-17-18-24(22(4)21(23)3)26-20-16-14-12-10-8-6-2;2*1-2(3)4;;/h5-16,19-20H2,1-4H3;2*1H3,(H,3,4);;/q;;;2*+1/p-2
InChIKeyFHHHOXOCCWKIQF-UHFFFAOYSA-L
XLogP5.12
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.85
LogP ≤ 55.12
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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Related Compounds

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hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
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acetic acid;pentylmercury
CID 88743685
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CID 172806476
2-(4-pentoxyphenyl)acetate
CID 7009494
butylphosphanium acetate
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CID 172711940
disodium;1-octadecoxyoctadecane;carbonate
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bis(1-hydroperoxytetradecane) dicarbonate
CID 18381164

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate?
The IUPAC name of 5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate (CID 102529685) is 5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate.
What is the SMILES notation for 5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate?
The canonical SMILES for 5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate is CC(=O)[O-].CC(=O)[O-].CCCCCCCCOC1=C=C=C(OCCCCCCCC)C(C)=C1C.[Hg+].[Hg+].
What is the InChIKey of 5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate?
The InChIKey is FHHHOXOCCWKIQF-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H40O2.2C2H4O2.2Hg/c1-5-7-9-11-13-15-19-25-23-17-18-24(22(4)21(23)3)26-20-16-14-12-10-8-6-2;2*1-2(3)4;;/h5-16,19-20H2,1-4H3;2*1H3,(H,3,4);;/q;;;2*+1/p-2.
What are the key properties of 5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate?
5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate has a molecular weight of 879.85 g/mol, XLogP of 5.12, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1,4-dioctoxycyclohexa-1,2,3,5-tetraene;bis(mercury(1+));diacetate is sourced from PubChem (CID 102529685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).