magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid

C25H50MgO4 — CID 175224843

IUPACmagnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid
SMILESCCCCCCCCCCC(C)(CCCCCCCCCC)OC(=O)CC(=O)O.[H-].[H-].[Mg+2]
InChIInChI=1S/C25H48O4.Mg.2H/c1-4-6-8-10-12-14-16-18-20-25(3,29-24(28)22-23(26)27)21-19-17-15-13-11-9-7-5-2;;;/h4-22H2,1-3H3,(H,26,27);;;/q;+2;2*-1
InChIKeyOSNRXZDOMKUORT-UHFFFAOYSA-N
MW438.98 g/mol
LogP7.67
Rot. Bonds21

About magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid

magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid (PubChem CID 175224843) has the molecular formula C25H50MgO4 and a molecular weight of 438.98 g/mol. Its IUPAC name is magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid.

Molecular Properties

Compound Namemagnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid
PubChem CID175224843
Molecular FormulaC25H50MgO4
Molecular Weight438.98 g/mol
Exact Mass438.36
IUPAC Namemagnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid
SMILESCCCCCCCCCCC(C)(CCCCCCCCCC)OC(=O)CC(=O)O.[H-].[H-].[Mg+2]
InChIInChI=1S/C25H48O4.Mg.2H/c1-4-6-8-10-12-14-16-18-20-25(3,29-24(28)22-23(26)27)21-19-17-15-13-11-9-7-5-2;;;/h4-22H2,1-3H3,(H,26,27);;;/q;+2;2*-1
InChIKeyOSNRXZDOMKUORT-UHFFFAOYSA-N
XLogP7.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

lithium;potassium;hydride;3-(7-methylnonadecan-7-yloxy)-3-oxopropanoic acid
CID 174968630
3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid
CID 175226013
9-methylnonadecan-9-yl octadecanoate
CID 87086259
sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate
CID 175226070
3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid
CID 155250044
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
6-methyldodecan-6-yl 4-aminobutanoate
CID 174355900
lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid
CID 174967758
3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid
CID 139415571
bis(2,2,3-trimethyloctan-3-yl) propanedioate
CID 175226011
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752

Frequently Asked Questions

What is the IUPAC name of magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid?
The IUPAC name of magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid (CID 175224843) is magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid.
What is the SMILES notation for magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid?
The canonical SMILES for magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid is CCCCCCCCCCC(C)(CCCCCCCCCC)OC(=O)CC(=O)O.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid?
The InChIKey is OSNRXZDOMKUORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4.Mg.2H/c1-4-6-8-10-12-14-16-18-20-25(3,29-24(28)22-23(26)27)21-19-17-15-13-11-9-7-5-2;;;/h4-22H2,1-3H3,(H,26,27);;;/q;+2;2*-1.
What are the key properties of magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid?
magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid has a molecular weight of 438.98 g/mol, XLogP of 7.67, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid is sourced from PubChem (CID 175224843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).