trimagnesium;tris(octadecanoate)

C54H105Mg3O6+3 — CID 159626374

IUPACtrimagnesium;tris(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2].[Mg+2].[Mg+2]
InChIInChI=1S/3C18H36O2.3Mg/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h3*2-17H2,1H3,(H,19,20);;;/q;;;3*+2/p-3
InChIKeyMONUPUTUEMYISZ-UHFFFAOYSA-K
MW923.34 g/mol
LogP13.85
Rot. Bonds48

About trimagnesium;tris(octadecanoate)

trimagnesium;tris(octadecanoate) (PubChem CID 159626374) has the molecular formula C54H105Mg3O6+3 and a molecular weight of 923.34 g/mol. Its IUPAC name is trimagnesium;tris(octadecanoate).

Molecular Properties

Compound Nametrimagnesium;tris(octadecanoate)
PubChem CID159626374
Molecular FormulaC54H105Mg3O6+3
Molecular Weight923.34 g/mol
Exact Mass921.74
IUPAC Nametrimagnesium;tris(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2].[Mg+2].[Mg+2]
InChIInChI=1S/3C18H36O2.3Mg/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h3*2-17H2,1H3,(H,19,20);;;/q;;;3*+2/p-3
InChIKeyMONUPUTUEMYISZ-UHFFFAOYSA-K
XLogP13.85
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.34
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

magnesium bis(undecanoate)
CID 87902169
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
dimagnesium bis(octadecanoate)
CID 19043233
dimagnesium;tetrakis(octanoate)
CID 160745729
magnesium;cerium(3+);octadecanoate;oxygen(2-)
CID 160620488
magnesium;octanoate;chloride
CID 172837629
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890
octadecanoate
CID 3033836
calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554

Frequently Asked Questions

What is the IUPAC name of trimagnesium;tris(octadecanoate)?
The IUPAC name of trimagnesium;tris(octadecanoate) (CID 159626374) is trimagnesium;tris(octadecanoate).
What is the SMILES notation for trimagnesium;tris(octadecanoate)?
The canonical SMILES for trimagnesium;tris(octadecanoate) is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2].[Mg+2].[Mg+2].
What is the InChIKey of trimagnesium;tris(octadecanoate)?
The InChIKey is MONUPUTUEMYISZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H36O2.3Mg/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h3*2-17H2,1H3,(H,19,20);;;/q;;;3*+2/p-3.
What are the key properties of trimagnesium;tris(octadecanoate)?
trimagnesium;tris(octadecanoate) has a molecular weight of 923.34 g/mol, XLogP of 13.85, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimagnesium;tris(octadecanoate) is sourced from PubChem (CID 159626374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).