bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))

C44H68Hg2O8 — CID 22413099

IUPACbis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)[O-].CCCCCCCCCCCCOC(=O)CCC(=O)[O-].[Hg+]c1ccccc1.[Hg+]c1ccccc1
InChIInChI=1S/2C16H30O4.2C6H5.2Hg/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;2*1-2-4-6-5-3-1;;/h2*2-14H2,1H3,(H,17,18);2*1-5H;;/q;;;;2*+1/p-2
InChIKeyAYWBRPHOJNVVDG-UHFFFAOYSA-L
MW1126.20 g/mol
LogP7.68
Rot. Bonds28

About bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))

bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+)) (PubChem CID 22413099) has the molecular formula C44H68Hg2O8 and a molecular weight of 1126.20 g/mol. Its IUPAC name is bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+)).

Molecular Properties

Compound Namebis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))
PubChem CID22413099
Molecular FormulaC44H68Hg2O8
Molecular Weight1126.20 g/mol
Exact Mass1128.43
IUPAC Namebis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)[O-].CCCCCCCCCCCCOC(=O)CCC(=O)[O-].[Hg+]c1ccccc1.[Hg+]c1ccccc1
InChIInChI=1S/2C16H30O4.2C6H5.2Hg/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;2*1-2-4-6-5-3-1;;/h2*2-14H2,1H3,(H,17,18);2*1-5H;;/q;;;;2*+1/p-2
InChIKeyAYWBRPHOJNVVDG-UHFFFAOYSA-L
XLogP7.68
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.20
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

zinc bis(4-octadecoxy-4-oxobutanoate)
CID 86733580
disodium;butanedioate;dihexyl butanedioate
CID 175362616
disodium bis(4-octadecoxy-4-oxobutanoate)
CID 141428433
potassium 4-oxo-4-undecoxybutanoate
CID 102118495
decanoate;phenylmercury(1+)
CID 70457724
4-O-benzyl 1-O-octyl butanedioate
CID 528266
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
9-octoxy-9-oxononanoate
CID 57352685
6-octoxy-6-oxohexanoate
CID 22672253
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861

Frequently Asked Questions

What is the IUPAC name of bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))?
The IUPAC name of bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+)) (CID 22413099) is bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+)).
What is the SMILES notation for bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))?
The canonical SMILES for bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+)) is CCCCCCCCCCCCOC(=O)CCC(=O)[O-].CCCCCCCCCCCCOC(=O)CCC(=O)[O-].[Hg+]c1ccccc1.[Hg+]c1ccccc1.
What is the InChIKey of bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))?
The InChIKey is AYWBRPHOJNVVDG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H30O4.2C6H5.2Hg/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;2*1-2-4-6-5-3-1;;/h2*2-14H2,1H3,(H,17,18);2*1-5H;;/q;;;;2*+1/p-2.
What are the key properties of bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))?
bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+)) has a molecular weight of 1126.20 g/mol, XLogP of 7.68, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+)) is sourced from PubChem (CID 22413099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).