tributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane

C21H43O3PSn — CID 10413363

IUPACtributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane
SMILESC/C=C/C=C(\P(=O)(OCC)OCC)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C9H16O3P.3C4H9.Sn/c1-4-7-8-9-13(10,11-5-2)12-6-3;3*1-3-4-2;/h4,7-8H,5-6H2,1-3H3;3*1,3-4H2,2H3;/b7-4+,9-8?;;;;
InChIKeyOOQYKHWSUSECHG-FEVLTMLISA-N
MW493.26 g/mol
LogP8.10
Rot. Bonds16

About tributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane

tributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane (PubChem CID 10413363) has the molecular formula C21H43O3PSn and a molecular weight of 493.26 g/mol. Its IUPAC name is tributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane.

Molecular Properties

Compound Nametributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane
PubChem CID10413363
Molecular FormulaC21H43O3PSn
Molecular Weight493.26 g/mol
Exact Mass494.20
IUPAC Nametributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane
SMILESC/C=C/C=C(\P(=O)(OCC)OCC)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C9H16O3P.3C4H9.Sn/c1-4-7-8-9-13(10,11-5-2)12-6-3;3*1-3-4-2;/h4,7-8H,5-6H2,1-3H3;3*1,3-4H2,2H3;/b7-4+,9-8?;;;;
InChIKeyOOQYKHWSUSECHG-FEVLTMLISA-N
XLogP8.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.26
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-1-diethoxyphosphorylhexa-2,4-diene
CID 11816810
(3E)-3-diethoxyphosphorylpenta-1,3-diene
CID 134917669
Diethyl (2E)-3-(tributylstannyl)-2-propenylphosphonate
CID 11798455
(1E,3E)-1-diethoxyphosphorylpenta-1,3-diene
CID 12482378
1-Diethoxyphosphorylpenta-1,3-diene
CID 85440081
3-Diethoxyphosphorylpenta-1,3-diene
CID 86179260
Tributyl(3-diethoxyphosphorylprop-2-enyl)stannane
CID 87755568
5-Diethoxyphosphorylpenta-1,3-diene
CID 91553913
4-Diethoxyphosphorylpenta-1,3-diene
CID 140443355
(3E)-5-diethoxyphosphorylpenta-1,3-diene
CID 141540808
(1E)-1-diethoxyphosphorylpenta-1,3-diene
CID 148246770
Diethoxy(oxo)phosphanium;penta-1,3-diene
CID 159472669

Frequently Asked Questions

What is the IUPAC name of tributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane?
The IUPAC name of tributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane (CID 10413363) is tributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane.
What is the SMILES notation for tributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane?
The canonical SMILES for tributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane is C/C=C/C=C(\P(=O)(OCC)OCC)[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of tributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane?
The InChIKey is OOQYKHWSUSECHG-FEVLTMLISA-N. The full InChI is InChI=1S/C9H16O3P.3C4H9.Sn/c1-4-7-8-9-13(10,11-5-2)12-6-3;3*1-3-4-2;/h4,7-8H,5-6H2,1-3H3;3*1,3-4H2,2H3;/b7-4+,9-8?;;;;.
What are the key properties of tributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane?
tributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane has a molecular weight of 493.26 g/mol, XLogP of 8.10, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(1E,3E)-1-diethoxyphosphorylpenta-1,3-dienyl]stannane is sourced from PubChem (CID 10413363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).