[3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H84NO8P — CID 138121485

About [3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138121485) has the molecular formula C44H84NO8P and a molecular weight of 786.13 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138121485
• Molecular Formula: C44H84NO8P
• Molecular Weight: 786.13 g/mol
• Exact Mass: 785.59
• IUPAC Name: [3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-15-13-11-9-7-2/h17-18,20-21,42H,6-16,19,22-41H2,1-5H3/b18-17-,21-20-
• InChIKey: ARWIAEOCMRWCJQ-KSWDIIKGSA-N
• XLogP: 11.72
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.13
LogP ≤ 5	11.72
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 [3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138121485) is [3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ARWIAEOCMRWCJQ-KSWDIIKGSA-N. The full InChI is InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-15-13-11-9-7-2/h17-18,20-21,42H,6-16,19,22-41H2,1-5H3/b18-17-,21-20-.

What are the key properties of [3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 786.13 g/mol, XLogP of 11.72, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138121485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).