benzene-1,2-diol;tetrabutylphosphanium;hydroxide

C22H43O3P — CID 68855891

IUPACbenzene-1,2-diol;tetrabutylphosphanium;hydroxide
SMILESCCCC[P+](CCCC)(CCCC)CCCC.Oc1ccccc1O.[OH-]
InChIInChI=1S/C16H36P.C6H6O2.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-5-3-1-2-4-6(5)8;/h5-16H2,1-4H3;1-4,7-8H;1H2/q+1;;/p-1
InChIKeyQDHOJOGOLCFMGZ-UHFFFAOYSA-M
MW386.56 g/mol
LogP7.13
Rot. Bonds12

About benzene-1,2-diol;tetrabutylphosphanium;hydroxide

benzene-1,2-diol;tetrabutylphosphanium;hydroxide (PubChem CID 68855891) has the molecular formula C22H43O3P and a molecular weight of 386.56 g/mol. Its IUPAC name is benzene-1,2-diol;tetrabutylphosphanium;hydroxide.

Molecular Properties

Compound Namebenzene-1,2-diol;tetrabutylphosphanium;hydroxide
PubChem CID68855891
Molecular FormulaC22H43O3P
Molecular Weight386.56 g/mol
Exact Mass386.29
IUPAC Namebenzene-1,2-diol;tetrabutylphosphanium;hydroxide
SMILESCCCC[P+](CCCC)(CCCC)CCCC.Oc1ccccc1O.[OH-]
InChIInChI=1S/C16H36P.C6H6O2.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-5-3-1-2-4-6(5)8;/h5-16H2,1-4H3;1-4,7-8H;1H2/q+1;;/p-1
InChIKeyQDHOJOGOLCFMGZ-UHFFFAOYSA-M
XLogP7.13
TPSA70.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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tributyl(9-tributylphosphaniumylnonyl)phosphanium
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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;tetrabutylphosphanium;hydroxide?
The IUPAC name of benzene-1,2-diol;tetrabutylphosphanium;hydroxide (CID 68855891) is benzene-1,2-diol;tetrabutylphosphanium;hydroxide.
What is the SMILES notation for benzene-1,2-diol;tetrabutylphosphanium;hydroxide?
The canonical SMILES for benzene-1,2-diol;tetrabutylphosphanium;hydroxide is CCCC[P+](CCCC)(CCCC)CCCC.Oc1ccccc1O.[OH-].
What is the InChIKey of benzene-1,2-diol;tetrabutylphosphanium;hydroxide?
The InChIKey is QDHOJOGOLCFMGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36P.C6H6O2.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-5-3-1-2-4-6(5)8;/h5-16H2,1-4H3;1-4,7-8H;1H2/q+1;;/p-1.
What are the key properties of benzene-1,2-diol;tetrabutylphosphanium;hydroxide?
benzene-1,2-diol;tetrabutylphosphanium;hydroxide has a molecular weight of 386.56 g/mol, XLogP of 7.13, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;tetrabutylphosphanium;hydroxide is sourced from PubChem (CID 68855891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).