magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate)

C40H76MgO10 — CID 161018425

IUPACmagnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O=C(O)C(O)C(O)C(=O)O.[Mg+2]
InChIInChI=1S/2C18H36O2.C4H6O6.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1(3(7)8)2(6)4(9)10;/h2*2-17H2,1H3,(H,19,20);1-2,5-6H,(H,7,8)(H,9,10);/q;;;+2/p-2
InChIKeyTYAOMZHTXNPJIN-UHFFFAOYSA-L
MW741.34 g/mol
LogP7.49
Rot. Bonds35

About magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate)

magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate) (PubChem CID 161018425) has the molecular formula C40H76MgO10 and a molecular weight of 741.34 g/mol. Its IUPAC name is magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate).

Molecular Properties

Compound Namemagnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate)
PubChem CID161018425
Molecular FormulaC40H76MgO10
Molecular Weight741.34 g/mol
Exact Mass740.53
IUPAC Namemagnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O=C(O)C(O)C(O)C(=O)O.[Mg+2]
InChIInChI=1S/2C18H36O2.C4H6O6.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1(3(7)8)2(6)4(9)10;/h2*2-17H2,1H3,(H,19,20);1-2,5-6H,(H,7,8)(H,9,10);/q;;;+2/p-2
InChIKeyTYAOMZHTXNPJIN-UHFFFAOYSA-L
XLogP7.49
TPSA195.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.34
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
trimagnesium;tris(octadecanoate)
CID 159626374
magnesium;acetic acid;octadecanoate;acetate
CID 175591716
magnesium;octanoate;chloride
CID 172837629
magnesium;cerium(3+);octadecanoate;oxygen(2-)
CID 160620488
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890
octadecanoate
CID 3033836

Frequently Asked Questions

What is the IUPAC name of magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate)?
The IUPAC name of magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate) (CID 161018425) is magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate).
What is the SMILES notation for magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate)?
The canonical SMILES for magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate) is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O=C(O)C(O)C(O)C(=O)O.[Mg+2].
What is the InChIKey of magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate)?
The InChIKey is TYAOMZHTXNPJIN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H36O2.C4H6O6.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1(3(7)8)2(6)4(9)10;/h2*2-17H2,1H3,(H,19,20);1-2,5-6H,(H,7,8)(H,9,10);/q;;;+2/p-2.
What are the key properties of magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate)?
magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate) has a molecular weight of 741.34 g/mol, XLogP of 7.49, 35 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate) is sourced from PubChem (CID 161018425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).