magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid

C22H36MgO4 — CID 173046372

About magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid

magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid (PubChem CID 173046372) has the molecular formula C22H36MgO4 and a molecular weight of 388.83 g/mol. Its IUPAC name is magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid.

Molecular Properties

• Compound Name: magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid
• PubChem CID: 173046372
• Molecular Formula: C22H36MgO4
• Molecular Weight: 388.83 g/mol
• Exact Mass: 388.25
• IUPAC Name: magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC=C(C)C(=O)O.[H-].[H-].[Mg+2]
• InChI: InChI=1S/C22H34O4.Mg.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)26-19-20(2)22(24)25;;;/h4-5,7-8,10-11,19H,3,6,9,12-18H2,1-2H3,(H,24,25);;;/q;+2;2*-1/b5-4-,8-7-,11-10-,20-19?
• InChIKey: SXSVWEIYZSJDFH-JQLRUHJISA-N
• XLogP: 5.95
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.83
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid?

The IUPAC name of magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid (CID 173046372) is magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid.

What is the SMILES notation for magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid?

The canonical SMILES for magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC=C(C)C(=O)O.[H-].[H-].[Mg+2].

What is the InChIKey of magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid?

The InChIKey is SXSVWEIYZSJDFH-JQLRUHJISA-N. The full InChI is InChI=1S/C22H34O4.Mg.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)26-19-20(2)22(24)25;;;/h4-5,7-8,10-11,19H,3,6,9,12-18H2,1-2H3,(H,24,25);;;/q;+2;2*-1/b5-4-,8-7-,11-10-,20-19?;;;.

What are the key properties of magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid?

magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid has a molecular weight of 388.83 g/mol, XLogP of 5.95, 15 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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid is sourced from PubChem (CID 173046372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).