[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H84NO8P — CID 134751322

IUPAC[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h24,27,31,33,42H,6-23,25-26,28-30,32,34-41H2,1-5H3/b27-24+,33-31+
InChIKeyMYMWOXADJAQGEA-DYUAEIHISA-N
MW786.13 g/mol
LogP11.72
Rot. Bonds40

About [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134751322) has the molecular formula C44H84NO8P and a molecular weight of 786.13 g/mol. Its IUPAC name is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134751322
Molecular FormulaC44H84NO8P
Molecular Weight786.13 g/mol
Exact Mass785.59
IUPAC Name[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h24,27,31,33,42H,6-23,25-26,28-30,32,34-41H2,1-5H3/b27-24+,33-31+
InChIKeyMYMWOXADJAQGEA-DYUAEIHISA-N
XLogP11.72
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.13
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-docosanoyloxy-2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134750984
[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134751145
[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134783662
[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134747882
[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(E)-pentacos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134728016
[3-heptadecanoyloxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134756061
[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(E)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134729811
[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134752068
[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134751324
[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764020
[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134727180
[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134773103

Frequently Asked Questions

What is the IUPAC name of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134751322) is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is MYMWOXADJAQGEA-DYUAEIHISA-N. The full InChI is InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h24,27,31,33,42H,6-23,25-26,28-30,32,34-41H2,1-5H3/b27-24+,33-31+.
What are the key properties of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 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 [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134751322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).