[2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C35H68NO7P — CID 165264723

IUPAC[2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC
InChIInChI=1S/C35H68NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-40-32-34(43-35(37)7-2)33-42-44(38,39)41-31-29-36(3,4)5/h13-14,16-17,34H,6-12,15,18-33H2,1-5H3/b14-13-,17-16-
InChIKeyNVYDIZBXKXTRFK-AUGURXLVSA-N
MW645.90 g/mol
LogP8.69
Rot. Bonds32

About [2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165264723) has the molecular formula C35H68NO7P and a molecular weight of 645.90 g/mol. Its IUPAC name is [2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165264723
Molecular FormulaC35H68NO7P
Molecular Weight645.90 g/mol
Exact Mass645.47
IUPAC Name[2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC
InChIInChI=1S/C35H68NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-40-32-34(43-35(37)7-2)33-42-44(38,39)41-31-29-36(3,4)5/h13-14,16-17,34H,6-12,15,18-33H2,1-5H3/b14-13-,17-16-
InChIKeyNVYDIZBXKXTRFK-AUGURXLVSA-N
XLogP8.69
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.90
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165315171
[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138278104
[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138136804
[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165250277
[2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138141382
[2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165233344
[3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165329376
[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165226979
[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165291675
[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165190756
[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165235338
[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138232492

Frequently Asked Questions

What is the IUPAC name of [2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165264723) is [2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC.
What is the InChIKey of [2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NVYDIZBXKXTRFK-AUGURXLVSA-N. The full InChI is InChI=1S/C35H68NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-40-32-34(43-35(37)7-2)33-42-44(38,39)41-31-29-36(3,4)5/h13-14,16-17,34H,6-12,15,18-33H2,1-5H3/b14-13-,17-16-.
What are the key properties of [2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 645.90 g/mol, XLogP of 8.69, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-propanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165264723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).