2-oxopropyl(triphenyl)phosphanium acetate

C23H23O3P — CID 24755109

IUPAC2-oxopropyl(triphenyl)phosphanium acetate
SMILESCC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)[O-]
InChIInChI=1S/C21H20OP.C2H4O2/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-2(3)4/h2-16H,17H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyCACGRMWDMHYXCX-UHFFFAOYSA-M
MW378.41 g/mol
LogP2.33
Rot. Bonds5

About 2-oxopropyl(triphenyl)phosphanium acetate

2-oxopropyl(triphenyl)phosphanium acetate (PubChem CID 24755109) has the molecular formula C23H23O3P and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-oxopropyl(triphenyl)phosphanium acetate.

Molecular Properties

Compound Name2-oxopropyl(triphenyl)phosphanium acetate
PubChem CID24755109
Molecular FormulaC23H23O3P
Molecular Weight378.41 g/mol
Exact Mass378.14
IUPAC Name2-oxopropyl(triphenyl)phosphanium acetate
SMILESCC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)[O-]
InChIInChI=1S/C21H20OP.C2H4O2/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-2(3)4/h2-16H,17H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyCACGRMWDMHYXCX-UHFFFAOYSA-M
XLogP2.33
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl(triphenyl)phosphanium acetate?
The IUPAC name of 2-oxopropyl(triphenyl)phosphanium acetate (CID 24755109) is 2-oxopropyl(triphenyl)phosphanium acetate.
What is the SMILES notation for 2-oxopropyl(triphenyl)phosphanium acetate?
The canonical SMILES for 2-oxopropyl(triphenyl)phosphanium acetate is CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)[O-].
What is the InChIKey of 2-oxopropyl(triphenyl)phosphanium acetate?
The InChIKey is CACGRMWDMHYXCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20OP.C2H4O2/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-2(3)4/h2-16H,17H2,1H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 2-oxopropyl(triphenyl)phosphanium acetate?
2-oxopropyl(triphenyl)phosphanium acetate has a molecular weight of 378.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl(triphenyl)phosphanium acetate is sourced from PubChem (CID 24755109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).