[(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H82NO8P — CID 134742501

About [(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134742501) has the molecular formula C44H82NO8P and a molecular weight of 784.11 g/mol. Its IUPAC name is [(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134742501
• Molecular Formula: C44H82NO8P
• Molecular Weight: 784.11 g/mol
• Exact Mass: 783.58
• IUPAC Name: [(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,20,22,25,27,42H,6-15,17,19,21,23-24,26,28-41H2,1-5H3/b18-16+,22-20+,27-25+/t42-/m1/s1
• InChIKey: JVAVBXDRROBVMP-UYPZJSKXSA-N
• XLogP: 11.50
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.11
LogP ≤ 5	11.50
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134742501) is [(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C/CCCCCCCCCC.

What is the InChIKey of [(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JVAVBXDRROBVMP-UYPZJSKXSA-N. The full InChI is InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,20,22,25,27,42H,6-15,17,19,21,23-24,26,28-41H2,1-5H3/b18-16+,22-20+,27-25+/t42-/m1/s1.

What are the key properties of [(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 784.11 g/mol, XLogP of 11.50, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134742501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).