(5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide

C25H28BrO2P — CID 2773633

IUPAC(5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide
SMILESCCOC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H28O2P.BrH/c1-2-27-25(26)20-12-13-21-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19H,2,12-13,20-21H2,1H3;1H/q+1;/p-1
InChIKeyWIZBVXRRVWMYTB-UHFFFAOYSA-M
MW471.38 g/mol
LogP1.72
Rot. Bonds9

About (5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide

(5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide (PubChem CID 2773633) has the molecular formula C25H28BrO2P and a molecular weight of 471.38 g/mol. Its IUPAC name is (5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide
PubChem CID2773633
Molecular FormulaC25H28BrO2P
Molecular Weight471.38 g/mol
Exact Mass470.10
IUPAC Name(5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide
SMILESCCOC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H28O2P.BrH/c1-2-27-25(26)20-12-13-21-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19H,2,12-13,20-21H2,1H3;1H/q+1;/p-1
InChIKeyWIZBVXRRVWMYTB-UHFFFAOYSA-M
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide?
The IUPAC name of (5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide (CID 2773633) is (5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide.
What is the SMILES notation for (5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide?
The canonical SMILES for (5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide is CCOC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide?
The InChIKey is WIZBVXRRVWMYTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28O2P.BrH/c1-2-27-25(26)20-12-13-21-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19H,2,12-13,20-21H2,1H3;1H/q+1;/p-1.
What are the key properties of (5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide?
(5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide has a molecular weight of 471.38 g/mol, XLogP of 1.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide is sourced from PubChem (CID 2773633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).