tributyl(cyclohexyl)phosphanium acetate

C20H41O2P — CID 18355957

IUPACtributyl(cyclohexyl)phosphanium acetate
SMILESCC(=O)[O-].CCCC[P+](CCCC)(CCCC)C1CCCCC1
InChIInChI=1S/C18H38P.C2H4O2/c1-4-7-15-19(16-8-5-2,17-9-6-3)18-13-11-10-12-14-18;1-2(3)4/h18H,4-17H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyPUKAQFSQEQSJAE-UHFFFAOYSA-M
MW344.52 g/mol
LogP5.49
Rot. Bonds10

About tributyl(cyclohexyl)phosphanium acetate

tributyl(cyclohexyl)phosphanium acetate (PubChem CID 18355957) has the molecular formula C20H41O2P and a molecular weight of 344.52 g/mol. Its IUPAC name is tributyl(cyclohexyl)phosphanium acetate.

Molecular Properties

Compound Nametributyl(cyclohexyl)phosphanium acetate
PubChem CID18355957
Molecular FormulaC20H41O2P
Molecular Weight344.52 g/mol
Exact Mass344.28
IUPAC Nametributyl(cyclohexyl)phosphanium acetate
SMILESCC(=O)[O-].CCCC[P+](CCCC)(CCCC)C1CCCCC1
InChIInChI=1S/C18H38P.C2H4O2/c1-4-7-15-19(16-8-5-2,17-9-6-3)18-13-11-10-12-14-18;1-2(3)4/h18H,4-17H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyPUKAQFSQEQSJAE-UHFFFAOYSA-M
XLogP5.49
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl(cyclohexyl)phosphanium acetate?
The IUPAC name of tributyl(cyclohexyl)phosphanium acetate (CID 18355957) is tributyl(cyclohexyl)phosphanium acetate.
What is the SMILES notation for tributyl(cyclohexyl)phosphanium acetate?
The canonical SMILES for tributyl(cyclohexyl)phosphanium acetate is CC(=O)[O-].CCCC[P+](CCCC)(CCCC)C1CCCCC1.
What is the InChIKey of tributyl(cyclohexyl)phosphanium acetate?
The InChIKey is PUKAQFSQEQSJAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H38P.C2H4O2/c1-4-7-15-19(16-8-5-2,17-9-6-3)18-13-11-10-12-14-18;1-2(3)4/h18H,4-17H2,1-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of tributyl(cyclohexyl)phosphanium acetate?
tributyl(cyclohexyl)phosphanium acetate has a molecular weight of 344.52 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(cyclohexyl)phosphanium acetate is sourced from PubChem (CID 18355957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).