[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H90NO8P — CID 134734216

About [(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134734216) has the molecular formula C48H90NO8P and a molecular weight of 840.22 g/mol. Its IUPAC name is [(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134734216
• Molecular Formula: C48H90NO8P
• Molecular Weight: 840.22 g/mol
• Exact Mass: 839.64
• IUPAC Name: [(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h13-16,20,22,46H,6-12,17-19,21,23-45H2,1-5H3/b15-13+,16-14+,22-20+/t46-/m1/s1
• InChIKey: GYYRNTHYOLAZCF-DQJXMRRZSA-N
• XLogP: 13.06
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.22
LogP ≤ 5	13.06
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 [(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134734216) is [(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is GYYRNTHYOLAZCF-DQJXMRRZSA-N. The full InChI is InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h13-16,20,22,46H,6-12,17-19,21,23-45H2,1-5H3/b15-13+,16-14+,22-20+/t46-/m1/s1.

What are the key properties of [(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 840.22 g/mol, XLogP of 13.06, 43 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134734216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).