magnesium;bis(octadecanoate);octadecanoic acid

C54H106MgO6 — CID 158576428

IUPACmagnesium;bis(octadecanoate);octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2]
InChIInChI=1S/3C18H36O2.Mg/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;;;+2/p-2
InChIKeyHSSGNVITVKZRHD-UHFFFAOYSA-L
MW875.74 g/mol
LogP15.95
Rot. Bonds48

About magnesium;bis(octadecanoate);octadecanoic acid

magnesium;bis(octadecanoate);octadecanoic acid (PubChem CID 158576428) has the molecular formula C54H106MgO6 and a molecular weight of 875.74 g/mol. Its IUPAC name is magnesium;bis(octadecanoate);octadecanoic acid.

Molecular Properties

Compound Namemagnesium;bis(octadecanoate);octadecanoic acid
PubChem CID158576428
Molecular FormulaC54H106MgO6
Molecular Weight875.74 g/mol
Exact Mass874.78
IUPAC Namemagnesium;bis(octadecanoate);octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2]
InChIInChI=1S/3C18H36O2.Mg/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;;;+2/p-2
InChIKeyHSSGNVITVKZRHD-UHFFFAOYSA-L
XLogP15.95
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.74
LogP ≤ 515.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimagnesium;tetrakis(octadecanoate);hexakis(octadecanoic acid)
CID 173319614
strontium;bis(octadecanoate);octadecanoic acid
CID 159373393
sodium;docosanoic acid;octadecanoate
CID 174660155
sodium;decanoic acid;dodecanoate
CID 159389890
sodium;hexadecanoate;hexadecanoic acid
CID 159365282
disodium;decanoic acid;bis(octanoate)
CID 158676910
calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate
CID 174978246
disilver;octadecanoic acid;pentanedioate
CID 23440543
potassium;hexanoate;hexanoic acid
CID 175726310
aluminum;tris(hexanoate);nonadecakis(hexanoic acid)
CID 175347861
magnesium bis(undecanoate)
CID 87902169
dimagnesium;octadecanoate
CID 19105820

Frequently Asked Questions

What is the IUPAC name of magnesium;bis(octadecanoate);octadecanoic acid?
The IUPAC name of magnesium;bis(octadecanoate);octadecanoic acid (CID 158576428) is magnesium;bis(octadecanoate);octadecanoic acid.
What is the SMILES notation for magnesium;bis(octadecanoate);octadecanoic acid?
The canonical SMILES for magnesium;bis(octadecanoate);octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2].
What is the InChIKey of magnesium;bis(octadecanoate);octadecanoic acid?
The InChIKey is HSSGNVITVKZRHD-UHFFFAOYSA-L. The full InChI is InChI=1S/3C18H36O2.Mg/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;;;+2/p-2.
What are the key properties of magnesium;bis(octadecanoate);octadecanoic acid?
magnesium;bis(octadecanoate);octadecanoic acid has a molecular weight of 875.74 g/mol, XLogP of 15.95, 48 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;bis(octadecanoate);octadecanoic acid is sourced from PubChem (CID 158576428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).