bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+)

C32H54HgO8 — CID 88743671

IUPACbis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+)
SMILESCCCCCCCCCCC=COC(=O)CCC(=O)[O-].CCCCCCCCCCC=COC(=O)CCC(=O)[O-].[Hg+2]
InChIInChI=1S/2C16H28O4.Hg/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;/h2*11,14H,2-10,12-13H2,1H3,(H,17,18);/q;;+2/p-2
InChIKeyMCVZAPZCZXMUPG-UHFFFAOYSA-L
MW767.37 g/mol
LogP6.21
Rot. Bonds26

About bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+)

bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+) (PubChem CID 88743671) has the molecular formula C32H54HgO8 and a molecular weight of 767.37 g/mol. Its IUPAC name is bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+).

Molecular Properties

Compound Namebis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+)
PubChem CID88743671
Molecular FormulaC32H54HgO8
Molecular Weight767.37 g/mol
Exact Mass768.35
IUPAC Namebis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+)
SMILESCCCCCCCCCCC=COC(=O)CCC(=O)[O-].CCCCCCCCCCC=COC(=O)CCC(=O)[O-].[Hg+2]
InChIInChI=1S/2C16H28O4.Hg/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;/h2*11,14H,2-10,12-13H2,1H3,(H,17,18);/q;;+2/p-2
InChIKeyMCVZAPZCZXMUPG-UHFFFAOYSA-L
XLogP6.21
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.37
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

potassium 4-hexadec-1-enoxy-4-oxobutanoate
CID 162304251
disodium bis(4-hexadec-1-enoxy-4-oxobutanoate)
CID 173386271
disodium bis(4-dodec-1-enoxy-4-oxobutanoate)
CID 173432259
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
octadec-1-enyl tetradecanoate
CID 71417711
undec-1-enyl pentanoate
CID 150139235
docos-1-enyl tetradecanoate
CID 141143815
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
alumane;4-oct-1-enoxy-4-oxobutanoic acid
CID 173019028
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid
CID 174053288

Frequently Asked Questions

What is the IUPAC name of bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+)?
The IUPAC name of bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+) (CID 88743671) is bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+).
What is the SMILES notation for bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+)?
The canonical SMILES for bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+) is CCCCCCCCCCC=COC(=O)CCC(=O)[O-].CCCCCCCCCCC=COC(=O)CCC(=O)[O-].[Hg+2].
What is the InChIKey of bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+)?
The InChIKey is MCVZAPZCZXMUPG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H28O4.Hg/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;/h2*11,14H,2-10,12-13H2,1H3,(H,17,18);/q;;+2/p-2.
What are the key properties of bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+)?
bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+) has a molecular weight of 767.37 g/mol, XLogP of 6.21, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+) is sourced from PubChem (CID 88743671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).