magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid

C12H22MgO4 — CID 173046305

IUPACmagnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid
SMILESCCCCCCCC(=O)OC=C(C)C(=O)O.[H-].[H-].[Mg+2]
InChIInChI=1S/C12H20O4.Mg.2H/c1-3-4-5-6-7-8-11(13)16-9-10(2)12(14)15;;;/h9H,3-8H2,1-2H3,(H,14,15);;;/q;+2;2*-1
InChIKeyODKSIRAGUPICJK-UHFFFAOYSA-N
MW254.61 g/mol
LogP2.72
Rot. Bonds8

About magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid

magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid (PubChem CID 173046305) has the molecular formula C12H22MgO4 and a molecular weight of 254.61 g/mol. Its IUPAC name is magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid.

Molecular Properties

Compound Namemagnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid
PubChem CID173046305
Molecular FormulaC12H22MgO4
Molecular Weight254.61 g/mol
Exact Mass254.14
IUPAC Namemagnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid
SMILESCCCCCCCC(=O)OC=C(C)C(=O)O.[H-].[H-].[Mg+2]
InChIInChI=1S/C12H20O4.Mg.2H/c1-3-4-5-6-7-8-11(13)16-9-10(2)12(14)15;;;/h9H,3-8H2,1-2H3,(H,14,15);;;/q;+2;2*-1
InChIKeyODKSIRAGUPICJK-UHFFFAOYSA-N
XLogP2.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.61
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid
CID 173046309
magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid
CID 173046372
acetic acid;ethenyl octadecanoate
CID 87067593
potassium;formyl dodecanoate;hydride
CID 173298306
formyl heptanoate
CID 57242473
formyl docosanoate
CID 87130713
dimagnesium;hydride;octanoyl nonanoate
CID 173350216
ethenyl heptatriacontanoate
CID 139682782
ethenyl octacosanoate
CID 54439588
ethenyl henpentacontanoate
CID 139683011
ethenyl tetracontanoate
CID 139682936
acetic acid;octadecanoyl octadecanoate
CID 174501345

Frequently Asked Questions

What is the IUPAC name of magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid?
The IUPAC name of magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid (CID 173046305) is magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid.
What is the SMILES notation for magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid?
The canonical SMILES for magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid is CCCCCCCC(=O)OC=C(C)C(=O)O.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid?
The InChIKey is ODKSIRAGUPICJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.Mg.2H/c1-3-4-5-6-7-8-11(13)16-9-10(2)12(14)15;;;/h9H,3-8H2,1-2H3,(H,14,15);;;/q;+2;2*-1.
What are the key properties of magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid?
magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid has a molecular weight of 254.61 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid is sourced from PubChem (CID 173046305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).