[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C26H52NO7P — CID 24779374

IUPAC[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C26H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h11-12,26H,6-10,13-24H2,1-5H3/b12-11-
InChIKeyUURHYSSHOYMCKH-QXMHVHEDSA-N
MW521.68 g/mol
LogP5.40
Rot. Bonds24

About [2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779374) has the molecular formula C26H52NO7P and a molecular weight of 521.68 g/mol. Its IUPAC name is [2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779374
Molecular FormulaC26H52NO7P
Molecular Weight521.68 g/mol
Exact Mass521.35
IUPAC Name[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C26H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h11-12,26H,6-10,13-24H2,1-5H3/b12-11-
InChIKeyUURHYSSHOYMCKH-QXMHVHEDSA-N
XLogP5.40
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 55.40
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-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 24779374) is [2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is UURHYSSHOYMCKH-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h11-12,26H,6-10,13-24H2,1-5H3/b12-11-.
What are the key properties of [2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 521.68 g/mol, XLogP of 5.40, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).