(2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium

C23H20O4P+ — CID 57193931

IUPAC(2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium
SMILESCC(=O)C(C=O)C(=O)O[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O4P/c1-18(25)22(17-24)23(26)27-28(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17,22H,1H3/q+1
InChIKeyYIKMFYPZMKKYIF-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.84
Rot. Bonds7

About (2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium

(2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium (PubChem CID 57193931) has the molecular formula C23H20O4P+ and a molecular weight of 391.38 g/mol. Its IUPAC name is (2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium.

Molecular Properties

Compound Name(2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium
PubChem CID57193931
Molecular FormulaC23H20O4P+
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name(2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium
SMILESCC(=O)C(C=O)C(=O)O[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O4P/c1-18(25)22(17-24)23(26)27-28(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17,22H,1H3/q+1
InChIKeyYIKMFYPZMKKYIF-UHFFFAOYSA-N
XLogP2.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-methylbutanoyloxy(triphenyl)phosphanium
CID 174535437
2,4-dioxopentanoyloxy(triphenyl)phosphanium
CID 88635210
butanoyloxy(triphenyl)phosphanium
CID 57167471
triphenyl-(2,4,6-trimethylbenzoyl)oxyphosphanium
CID 156789006
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide
CID 101129621
[(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate
CID 87659192
CID 177420589
CID 177420589
formyl 3-oxo-2-phenoxybutanoate
CID 87647967
methyl 2-benzyl-4-oxobutanoate
CID 10608348
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029

Frequently Asked Questions

What is the IUPAC name of (2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium?
The IUPAC name of (2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium (CID 57193931) is (2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium.
What is the SMILES notation for (2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium?
The canonical SMILES for (2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium is CC(=O)C(C=O)C(=O)O[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium?
The InChIKey is YIKMFYPZMKKYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4P/c1-18(25)22(17-24)23(26)27-28(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17,22H,1H3/q+1.
What are the key properties of (2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium?
(2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium has a molecular weight of 391.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium is sourced from PubChem (CID 57193931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).