magnesium;bis(octadecanoate);bis(propane-1,2,3-triol)

C42H86MgO10 — CID 174863186

IUPACmagnesium;bis(octadecanoate);bis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].OCC(O)CO.OCC(O)CO.[Mg+2]
InChIInChI=1S/2C18H36O2.2C3H8O3.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*4-1-3(6)2-5;/h2*2-17H2,1H3,(H,19,20);2*3-6H,1-2H2;/q;;;;+2/p-2
InChIKeyZKZWBEPDKBMDOJ-UHFFFAOYSA-L
MW775.44 g/mol
LogP6.28
Rot. Bonds36

About magnesium;bis(octadecanoate);bis(propane-1,2,3-triol)

magnesium;bis(octadecanoate);bis(propane-1,2,3-triol) (PubChem CID 174863186) has the molecular formula C42H86MgO10 and a molecular weight of 775.44 g/mol. Its IUPAC name is magnesium;bis(octadecanoate);bis(propane-1,2,3-triol).

Molecular Properties

Compound Namemagnesium;bis(octadecanoate);bis(propane-1,2,3-triol)
PubChem CID174863186
Molecular FormulaC42H86MgO10
Molecular Weight775.44 g/mol
Exact Mass774.61
IUPAC Namemagnesium;bis(octadecanoate);bis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].OCC(O)CO.OCC(O)CO.[Mg+2]
InChIInChI=1S/2C18H36O2.2C3H8O3.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*4-1-3(6)2-5;/h2*2-17H2,1H3,(H,19,20);2*3-6H,1-2H2;/q;;;;+2/p-2
InChIKeyZKZWBEPDKBMDOJ-UHFFFAOYSA-L
XLogP6.28
TPSA201.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.44
LogP ≤ 56.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol
CID 173460132
cesium tetracosanoate
CID 140771917
magnesium bis(undecanoate)
CID 87902169
cesium tetradecanoate
CID 23690793
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
cesium nonanoate
CID 140771880
dimagnesium;tetrakis(octanoate)
CID 160745729
trimagnesium;tris(octadecanoate)
CID 159626374
dimagnesium bis(octadecanoate)
CID 19043233
magnesium;octanoate;chloride
CID 172837629
magnesium;cerium(3+);octadecanoate;oxygen(2-)
CID 160620488

Frequently Asked Questions

What is the IUPAC name of magnesium;bis(octadecanoate);bis(propane-1,2,3-triol)?
The IUPAC name of magnesium;bis(octadecanoate);bis(propane-1,2,3-triol) (CID 174863186) is magnesium;bis(octadecanoate);bis(propane-1,2,3-triol).
What is the SMILES notation for magnesium;bis(octadecanoate);bis(propane-1,2,3-triol)?
The canonical SMILES for magnesium;bis(octadecanoate);bis(propane-1,2,3-triol) is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].OCC(O)CO.OCC(O)CO.[Mg+2].
What is the InChIKey of magnesium;bis(octadecanoate);bis(propane-1,2,3-triol)?
The InChIKey is ZKZWBEPDKBMDOJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H36O2.2C3H8O3.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*4-1-3(6)2-5;/h2*2-17H2,1H3,(H,19,20);2*3-6H,1-2H2;/q;;;;+2/p-2.
What are the key properties of magnesium;bis(octadecanoate);bis(propane-1,2,3-triol)?
magnesium;bis(octadecanoate);bis(propane-1,2,3-triol) has a molecular weight of 775.44 g/mol, XLogP of 6.28, 36 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;bis(octadecanoate);bis(propane-1,2,3-triol) is sourced from PubChem (CID 174863186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).