magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate)

C100H192MgO20P2 — CID 162785565

About magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate)

magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate) (PubChem CID 162785565) has the molecular formula C100H192MgO20P2 and a molecular weight of 1800.87 g/mol. Its IUPAC name is magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate).

Molecular Properties

• Compound Name: magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate)
• PubChem CID: 162785565
• Molecular Formula: C100H192MgO20P2
• Molecular Weight: 1800.87 g/mol
• Exact Mass: 1799.33
• IUPAC Name: magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate)
• SMILES: CCCCCCCCCCCCCCCC1OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O1.CCCCCCCCCCCCCCCC1OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O1.[Mg+2]
• InChI: InChI=1S/2C50H97O10P.Mg/c2*1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-50-56-43-47(60-50)45-58-61(53,54)57-44-46(59-49(52)40-37-34-31-28-25-21-18-15-12-9-6-3)42-55-48(51)39-36-33-30-27-24-20-17-14-11-8-5-2;/h2*46-47,50H,4-45H2,1-3H3,(H,53,54);/q;;+2/p-2/t2*46-,47?,50?;/m11./s1
• InChIKey: UCTNTNXVMRVXIM-KVYJSAIXSA-L
• XLogP: 28.76
• TPSA: 259.30 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 94
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1800.87
LogP ≤ 5	28.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate)?

The IUPAC name of magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate) (CID 162785565) is magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate).

What is the SMILES notation for magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate)?

The canonical SMILES for magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate) is CCCCCCCCCCCCCCCC1OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O1.CCCCCCCCCCCCCCCC1OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O1.[Mg+2].

What is the InChIKey of magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate)?

The InChIKey is UCTNTNXVMRVXIM-KVYJSAIXSA-L. The full InChI is InChI=1S/2C50H97O10P.Mg/c2*1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-50-56-43-47(60-50)45-58-61(53,54)57-44-46(59-49(52)40-37-34-31-28-25-21-18-15-12-9-6-3)42-55-48(51)39-36-33-30-27-24-20-17-14-11-8-5-2;/h2*46-47,50H,4-45H2,1-3H3,(H,53,54);/q;;+2/p-2/t2*46-,47?,50?;/m11./s1.

What are the key properties of magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate)?

magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate) has a molecular weight of 1800.87 g/mol, XLogP of 28.76, 94 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate) is sourced from PubChem (CID 162785565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).