2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C44H83NO8P+ — CID 156996925

About 2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996925) has the molecular formula C44H83NO8P+ and a molecular weight of 785.12 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996925
• Molecular Formula: C44H83NO8P+
• Molecular Weight: 785.12 g/mol
• Exact Mass: 784.59
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCC/C=C/O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C44H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-26-29-33-38-50-43(41-53-54(48,49)52-39-37-45(3,4)5)40-51-44(47)36-32-28-25-22-20-21-24-27-31-35-42(46)34-30-9-7-2/h24,27,31,33,35,38,43H,6-23,25-26,28-30,32,34,36-37,39-41H2,1-5H3/p+1/b27-24-,35-31+,38-33+/t43-/m1/s1
• InChIKey: YWCWMEPELATSOB-WMRICMGMSA-O
• XLogP: 12.13
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.12
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156996925) is 2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC/C=C/O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is YWCWMEPELATSOB-WMRICMGMSA-O. The full InChI is InChI=1S/C44H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-26-29-33-38-50-43(41-53-54(48,49)52-39-37-45(3,4)5)40-51-44(47)36-32-28-25-22-20-21-24-27-31-35-42(46)34-30-9-7-2/h24,27,31,33,35,38,43H,6-23,25-26,28-30,32,34,36-37,39-41H2,1-5H3/p+1/b27-24-,35-31+,38-33+/t43-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 785.12 g/mol, XLogP of 12.13, 40 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(E)-octadec-1-enoxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).