(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide

C24H26BrOP — CID 19850748

IUPAC(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide
SMILESCC(C)(C)C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C24H26OP.BrH/c1-24(2,3)23(25)19-26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H/q+1;/p-1
InChIKeyZJEXXLJGCBFPGI-UHFFFAOYSA-M
MW441.35 g/mol
LogP1.60
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide

(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide (PubChem CID 19850748) has the molecular formula C24H26BrOP and a molecular weight of 441.35 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide
PubChem CID19850748
Molecular FormulaC24H26BrOP
Molecular Weight441.35 g/mol
Exact Mass440.09
IUPAC Name(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide
SMILESCC(C)(C)C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C24H26OP.BrH/c1-24(2,3)23(25)19-26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H/q+1;/p-1
InChIKeyZJEXXLJGCBFPGI-UHFFFAOYSA-M
XLogP1.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tris(carboxymethyl(triphenyl)phosphanium);ruthenium
CID 154640778
(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
CID 126957206
2-oxopentyl(triphenyl)phosphanium
CID 20542903
(3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide
CID 2773638
2-hydroxyprop-2-enyl(triphenyl)phosphanium
CID 87987805
[2-oxo-2-(prop-2-ynylamino)ethyl]-triphenylphosphanium bromide
CID 155926267
2,2-dimethyl-5-phenylheptan-3-one
CID 15091945
[2-(methoxymethoxy)-2-oxoethyl]-triphenylphosphanium
CID 23119083
(3-chloro-2-oxopropyl)-triphenylphosphanium chloride
CID 2773628
[2-methyl-3-triphenylphosphaniumyl-2-(triphenylphosphaniumylmethyl)propyl]-triphenylphosphanium
CID 101168782
(4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium
CID 59411838
2-methoxycarbonylprop-2-enyl(triphenyl)phosphanium
CID 58085087

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide?
The IUPAC name of (3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide (CID 19850748) is (3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide is CC(C)(C)C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide?
The InChIKey is ZJEXXLJGCBFPGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26OP.BrH/c1-24(2,3)23(25)19-26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide?
(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide has a molecular weight of 441.35 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide is sourced from PubChem (CID 19850748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).