[2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H82NO9P — CID 134717579

About [2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134717579) has the molecular formula C44H82NO9P and a molecular weight of 800.11 g/mol. Its IUPAC name is [2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134717579
• Molecular Formula: C44H82NO9P
• Molecular Weight: 800.11 g/mol
• Exact Mass: 799.57
• IUPAC Name: [2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C=C\C(O)CCCCC
• InChI: InChI=1S/C44H82NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-25-22-19-20-23-26-30-34-41(46)33-29-9-7-2/h15-16,23,26,30,34,41-42,46H,6-14,17-22,24-25,27-29,31-33,35-40H2,1-5H3/b16-15-,26-23-,34-30+
• InChIKey: ABWPOKQHWOIUCV-XMRKMLFISA-N
• XLogP: 10.47
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.11
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134717579) is [2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C=C\C(O)CCCCC.

What is the InChIKey of [2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ABWPOKQHWOIUCV-XMRKMLFISA-N. The full InChI is InChI=1S/C44H82NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-25-22-19-20-23-26-30-34-41(46)33-29-9-7-2/h15-16,23,26,30,34,41-42,46H,6-14,17-22,24-25,27-29,31-33,35-40H2,1-5H3/b16-15-,26-23-,34-30+.

What are the key properties of [2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 800.11 g/mol, XLogP of 10.47, 39 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11E)-13-hydroxyoctadeca-9,11-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134717579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).