[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H84NO8P — CID 138313109

About [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138313109) has the molecular formula C45H84NO8P and a molecular weight of 798.14 g/mol. Its IUPAC name is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138313109
• Molecular Formula: C45H84NO8P
• Molecular Weight: 798.14 g/mol
• Exact Mass: 797.59
• IUPAC Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,21-24,43H,6-15,17,19-20,25-42H2,1-5H3/b18-16-,23-21-,24-22-
• InChIKey: ZIBSITDEJLBZFV-DTXVDQHXSA-N
• XLogP: 11.89
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.14
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138313109) is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZIBSITDEJLBZFV-DTXVDQHXSA-N. The full InChI is InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,21-24,43H,6-15,17,19-20,25-42H2,1-5H3/b18-16-,23-21-,24-22-.

What are the key properties of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 798.14 g/mol, XLogP of 11.89, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138313109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).