[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate

C46H88NO8P — CID 131820844

About [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate (PubChem CID 131820844) has the molecular formula C46H88NO8P and a molecular weight of 814.18 g/mol. Its IUPAC name is [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate
• PubChem CID: 131820844
• Molecular Formula: C46H88NO8P
• Molecular Weight: 814.18 g/mol
• Exact Mass: 813.62
• IUPAC Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC
• InChI: InChI=1S/C46H88NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-26-17-15-13-11-9-7-5-2/h15,17-19,44,47H,4-14,16,20-43H2,1-3H3,(H,50,51)/b17-15-,19-18-
• InChIKey: CGQPAWAUNSNBHU-FESQGUELSA-N
• XLogP: 13.43
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.18
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate?

The IUPAC name of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate (CID 131820844) is [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate?

The canonical SMILES for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC.

What is the InChIKey of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate?

The InChIKey is CGQPAWAUNSNBHU-FESQGUELSA-N. The full InChI is InChI=1S/C46H88NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-26-17-15-13-11-9-7-5-2/h15,17-19,44,47H,4-14,16,20-43H2,1-3H3,(H,50,51)/b17-15-,19-18-.

What are the key properties of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate?

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate has a molecular weight of 814.18 g/mol, XLogP of 13.43, 44 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 131820844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).