(1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride

C24H27ClO3P+ — CID 126960654

IUPAC(1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride
SMILESCCOC(=O)C(OCC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C24H26O3P.ClH/c1-3-26-23(25)24(27-4-2)28(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22;/h5-19,24H,3-4H2,1-2H3;1H/q+1;
InChIKeyMMJCDOWKUCLEQX-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.33
Rot. Bonds8

About (1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride

(1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride (PubChem CID 126960654) has the molecular formula C24H27ClO3P+ and a molecular weight of 429.90 g/mol. Its IUPAC name is (1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride.

Molecular Properties

Compound Name(1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride
PubChem CID126960654
Molecular FormulaC24H27ClO3P+
Molecular Weight429.90 g/mol
Exact Mass429.14
IUPAC Name(1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride
SMILESCCOC(=O)C(OCC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C24H26O3P.ClH/c1-3-26-23(25)24(27-4-2)28(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22;/h5-19,24H,3-4H2,1-2H3;1H/q+1;
InChIKeyMMJCDOWKUCLEQX-UHFFFAOYSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R)-2,3-diethoxy-3-phenylpropanoate
CID 91748652
(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium
CID 23228193
(1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium
CID 175780869
(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
CID 3492868
triphenyl(propoxycarbonyl)phosphanium
CID 155678624
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
triphenyl(propoxycarbonyl)phosphanium bromide
CID 159232069
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
1-ethoxyethenyl(triphenyl)phosphanium
CID 3016976
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of (1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride?
The IUPAC name of (1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride (CID 126960654) is (1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride.
What is the SMILES notation for (1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride?
The canonical SMILES for (1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride is CCOC(=O)C(OCC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of (1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride?
The InChIKey is MMJCDOWKUCLEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3P.ClH/c1-3-26-23(25)24(27-4-2)28(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22;/h5-19,24H,3-4H2,1-2H3;1H/q+1;.
What are the key properties of (1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride?
(1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride has a molecular weight of 429.90 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride is sourced from PubChem (CID 126960654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).