tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide

C24H42BrO2P — CID 67008108

IUPACtributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccc(C(=O)OC(C)(C)C)cc1.[Br-]
InChIInChI=1S/C24H42O2P.BrH/c1-7-10-17-27(18-11-8-2,19-12-9-3)20-21-13-15-22(16-14-21)23(25)26-24(4,5)6;/h13-16H,7-12,17-20H2,1-6H3;1H/q+1;/p-1
InChIKeyRIJIXNNXPRJTQS-UHFFFAOYSA-M
MW473.48 g/mol
LogP4.56
Rot. Bonds12

About tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide

tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide (PubChem CID 67008108) has the molecular formula C24H42BrO2P and a molecular weight of 473.48 g/mol. Its IUPAC name is tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide.

Molecular Properties

Compound Nametributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide
PubChem CID67008108
Molecular FormulaC24H42BrO2P
Molecular Weight473.48 g/mol
Exact Mass472.21
IUPAC Nametributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccc(C(=O)OC(C)(C)C)cc1.[Br-]
InChIInChI=1S/C24H42O2P.BrH/c1-7-10-17-27(18-11-8-2,19-12-9-3)20-21-13-15-22(16-14-21)23(25)26-24(4,5)6;/h13-16H,7-12,17-20H2,1-6H3;1H/q+1;/p-1
InChIKeyRIJIXNNXPRJTQS-UHFFFAOYSA-M
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.56
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

tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate
CID 134407020
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride
CID 160616390
tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane
CID 143794489
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
tert-butyl 4-(5-oxopentyl)benzoate
CID 10400485
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914

Frequently Asked Questions

What is the IUPAC name of tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide?
The IUPAC name of tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide (CID 67008108) is tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide.
What is the SMILES notation for tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide?
The canonical SMILES for tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide is CCCC[P+](CCCC)(CCCC)Cc1ccc(C(=O)OC(C)(C)C)cc1.[Br-].
What is the InChIKey of tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide?
The InChIKey is RIJIXNNXPRJTQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H42O2P.BrH/c1-7-10-17-27(18-11-8-2,19-12-9-3)20-21-13-15-22(16-14-21)23(25)26-24(4,5)6;/h13-16H,7-12,17-20H2,1-6H3;1H/q+1;/p-1.
What are the key properties of tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide?
tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide has a molecular weight of 473.48 g/mol, XLogP of 4.56, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide is sourced from PubChem (CID 67008108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).