acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate

C23H23O4P — CID 139243678

IUPACacetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate
SMILESCC(=O)O.[O-]/C(O)=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19O2P.C2H4O2/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-2(3)4/h1-16H,17H2,(H-,22,23);1H3,(H,3,4)
InChIKeyLBLGAOOEYLAIPS-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.83
Rot. Bonds5

About acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate

acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate (PubChem CID 139243678) has the molecular formula C23H23O4P and a molecular weight of 394.41 g/mol. Its IUPAC name is acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate.

Molecular Properties

Compound Nameacetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate
PubChem CID139243678
Molecular FormulaC23H23O4P
Molecular Weight394.41 g/mol
Exact Mass394.13
IUPAC Nameacetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate
SMILESCC(=O)O.[O-]/C(O)=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19O2P.C2H4O2/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-2(3)4/h1-16H,17H2,(H-,22,23);1H3,(H,3,4)
InChIKeyLBLGAOOEYLAIPS-UHFFFAOYSA-N
XLogP2.83
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate?
The IUPAC name of acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate (CID 139243678) is acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate.
What is the SMILES notation for acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate?
The canonical SMILES for acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate is CC(=O)O.[O-]/C(O)=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate?
The InChIKey is LBLGAOOEYLAIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O2P.C2H4O2/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-2(3)4/h1-16H,17H2,(H-,22,23);1H3,(H,3,4).
What are the key properties of acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate?
acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate has a molecular weight of 394.41 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate is sourced from PubChem (CID 139243678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).