[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H80NO8P — CID 138158015

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138158015) has the molecular formula C44H80NO8P and a molecular weight of 782.10 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138158015
• Molecular Formula: C44H80NO8P
• Molecular Weight: 782.10 g/mol
• Exact Mass: 781.56
• IUPAC Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h13-16,19-20,22-23,42H,6-12,17-18,21,24-41H2,1-5H3/b15-13-,16-14-,20-19-,23-22-
• InChIKey: GAVFXIIQKBRZAI-KVTYLHDCSA-N
• XLogP: 11.28
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.10
LogP ≤ 5	11.28
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-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138158015) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is GAVFXIIQKBRZAI-KVTYLHDCSA-N. The full InChI is InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h13-16,19-20,22-23,42H,6-12,17-18,21,24-41H2,1-5H3/b15-13-,16-14-,20-19-,23-22-.

What are the key properties of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 782.10 g/mol, XLogP of 11.28, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138158015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).