magnesium;docosanoate;octadecanoate

C40H78MgO4 — CID 158868243

IUPACmagnesium;docosanoate;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2]
InChIInChI=1S/C22H44O2.C18H36O2.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-21H2,1H3,(H,23,24);2-17H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyAQKRHLQBIBFPGQ-UHFFFAOYSA-L
MW647.37 g/mol
LogP11.18
Rot. Bonds36

About magnesium;docosanoate;octadecanoate

magnesium;docosanoate;octadecanoate (PubChem CID 158868243) has the molecular formula C40H78MgO4 and a molecular weight of 647.37 g/mol. Its IUPAC name is magnesium;docosanoate;octadecanoate.

Molecular Properties

Compound Namemagnesium;docosanoate;octadecanoate
PubChem CID158868243
Molecular FormulaC40H78MgO4
Molecular Weight647.37 g/mol
Exact Mass646.58
IUPAC Namemagnesium;docosanoate;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2]
InChIInChI=1S/C22H44O2.C18H36O2.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-21H2,1H3,(H,23,24);2-17H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyAQKRHLQBIBFPGQ-UHFFFAOYSA-L
XLogP11.18
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.37
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
dimagnesium bis(octadecanoate)
CID 19043233
dimagnesium;tetrakis(octanoate)
CID 160745729
trimagnesium;tris(octadecanoate)
CID 159626374
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 magnesium;docosanoate;octadecanoate?
The IUPAC name of magnesium;docosanoate;octadecanoate (CID 158868243) is magnesium;docosanoate;octadecanoate.
What is the SMILES notation for magnesium;docosanoate;octadecanoate?
The canonical SMILES for magnesium;docosanoate;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2].
What is the InChIKey of magnesium;docosanoate;octadecanoate?
The InChIKey is AQKRHLQBIBFPGQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H44O2.C18H36O2.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-21H2,1H3,(H,23,24);2-17H2,1H3,(H,19,20);/q;;+2/p-2.
What are the key properties of magnesium;docosanoate;octadecanoate?
magnesium;docosanoate;octadecanoate has a molecular weight of 647.37 g/mol, XLogP of 11.18, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;docosanoate;octadecanoate is sourced from PubChem (CID 158868243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).