(4-butoxyphenyl)methyl-triphenylphosphanium acetate

C31H33O3P — CID 87191199

IUPAC(4-butoxyphenyl)methyl-triphenylphosphanium acetate
SMILESCC(=O)[O-].CCCCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H30OP.C2H4O2/c1-2-3-23-30-26-21-19-25(20-22-26)24-31(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;1-2(3)4/h4-22H,2-3,23-24H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyWTQWNNHNXLTNIB-UHFFFAOYSA-M
MW484.58 g/mol
LogP5.12
Rot. Bonds9

About (4-butoxyphenyl)methyl-triphenylphosphanium acetate

(4-butoxyphenyl)methyl-triphenylphosphanium acetate (PubChem CID 87191199) has the molecular formula C31H33O3P and a molecular weight of 484.58 g/mol. Its IUPAC name is (4-butoxyphenyl)methyl-triphenylphosphanium acetate.

Molecular Properties

Compound Name(4-butoxyphenyl)methyl-triphenylphosphanium acetate
PubChem CID87191199
Molecular FormulaC31H33O3P
Molecular Weight484.58 g/mol
Exact Mass484.22
IUPAC Name(4-butoxyphenyl)methyl-triphenylphosphanium acetate
SMILESCC(=O)[O-].CCCCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H30OP.C2H4O2/c1-2-3-23-30-26-21-19-25(20-22-26)24-31(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;1-2(3)4/h4-22H,2-3,23-24H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyWTQWNNHNXLTNIB-UHFFFAOYSA-M
XLogP5.12
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride
CID 23124752
benzyl(triphenyl)phosphanium;octadecanoate
CID 22595223
(4-ethoxyphenyl)methyl-triphenylphosphanium bromide
CID 2724470
(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride
CID 174834857
acetic acid;butoxybenzene
CID 162338086
triphenyl-[[4-(4-phenylbutoxy)phenyl]methyl]phosphanium
CID 23124762
diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
2-(4-pentoxyphenyl)acetate
CID 7009494
dibutyl(diphenyl)phosphanium acetate
CID 175126933
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
4-(4-nonylphenoxy)butanoate
CID 22965467
sodium;1-dec-9-enoxy-4-[2-[4-[2-(4-nonoxyphenyl)ethenyl]phenyl]ethenyl]benzene;4-[2-(4-dec-9-enoxyphenyl)ethenyl]benzaldehyde;ethanolate;(4-nonoxyphenyl)methyl-triphenylphosphanium;bromide
CID 157225173

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)methyl-triphenylphosphanium acetate?
The IUPAC name of (4-butoxyphenyl)methyl-triphenylphosphanium acetate (CID 87191199) is (4-butoxyphenyl)methyl-triphenylphosphanium acetate.
What is the SMILES notation for (4-butoxyphenyl)methyl-triphenylphosphanium acetate?
The canonical SMILES for (4-butoxyphenyl)methyl-triphenylphosphanium acetate is CC(=O)[O-].CCCCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-butoxyphenyl)methyl-triphenylphosphanium acetate?
The InChIKey is WTQWNNHNXLTNIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30OP.C2H4O2/c1-2-3-23-30-26-21-19-25(20-22-26)24-31(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;1-2(3)4/h4-22H,2-3,23-24H2,1H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of (4-butoxyphenyl)methyl-triphenylphosphanium acetate?
(4-butoxyphenyl)methyl-triphenylphosphanium acetate has a molecular weight of 484.58 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)methyl-triphenylphosphanium acetate is sourced from PubChem (CID 87191199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).