(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium

C24H26O2P+ — CID 23228193

IUPAC(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium
SMILESCCOC(=O)CC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26O2P/c1-3-26-24(25)19-20(2)27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20H,3,19H2,1-2H3/q+1
InChIKeyZJCHJJAFGTXGEV-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.32
Rot. Bonds7

About (4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium

(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium (PubChem CID 23228193) has the molecular formula C24H26O2P+ and a molecular weight of 377.44 g/mol. Its IUPAC name is (4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium
PubChem CID23228193
Molecular FormulaC24H26O2P+
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium
SMILESCCOC(=O)CC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26O2P/c1-3-26-24(25)19-20(2)27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20H,3,19H2,1-2H3/q+1
InChIKeyZJCHJJAFGTXGEV-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
CID 3492868
[(2R)-1-carboxypropan-2-yl]-triphenylphosphanium
CID 139198951
(2-ethoxy-2-oxoethyl)-triphenylphosphanium tetrafluoroborate
CID 12548333
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
(1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride
CID 126960654
diethyl (2S)-2-benzylbutanedioate
CID 24748926
[(2S)-butan-2-yl]-triphenylphosphanium
CID 98044399
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
ethyl 2-phenylacetate
CID 7590
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium?
The IUPAC name of (4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium (CID 23228193) is (4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium.
What is the SMILES notation for (4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium?
The canonical SMILES for (4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium is CCOC(=O)CC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium?
The InChIKey is ZJCHJJAFGTXGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2P/c1-3-26-24(25)19-20(2)27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20H,3,19H2,1-2H3/q+1.
What are the key properties of (4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium?
(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium has a molecular weight of 377.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium is sourced from PubChem (CID 23228193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).