[2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C28H54NO7P — CID 24779381

IUPAC[2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C28H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h10-11,13-14,28H,6-9,12,15-26H2,1-5H3/b11-10-,14-13-
InChIKeyICPPVEDRGDADTQ-XVTLYKPTSA-N
MW547.71 g/mol
LogP5.96
Rot. Bonds25

About [2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779381) has the molecular formula C28H54NO7P and a molecular weight of 547.71 g/mol. Its IUPAC name is [2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779381
Molecular FormulaC28H54NO7P
Molecular Weight547.71 g/mol
Exact Mass547.36
IUPAC Name[2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C28H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h10-11,13-14,28H,6-9,12,15-26H2,1-5H3/b11-10-,14-13-
InChIKeyICPPVEDRGDADTQ-XVTLYKPTSA-N
XLogP5.96
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 55.96
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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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 24779381) is [2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ICPPVEDRGDADTQ-XVTLYKPTSA-N. The full InChI is InChI=1S/C28H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h10-11,13-14,28H,6-9,12,15-26H2,1-5H3/b11-10-,14-13-.
What are the key properties of [2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 547.71 g/mol, XLogP of 5.96, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).