dibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate)

C22H36O8Sn — CID 67132676

IUPACdibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate)
SMILESC=COCC1CC1(O)C(=O)[O-].C=COCC1CC1(O)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C7H10O4.2C4H9.Sn/c2*1-2-11-4-5-3-7(5,10)6(8)9;2*1-3-4-2;/h2*2,5,10H,1,3-4H2,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyUZRNKODLBHAOTH-UHFFFAOYSA-L
MW547.23 g/mol
LogP0.42
Rot. Bonds14

About dibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate)

dibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate) (PubChem CID 67132676) has the molecular formula C22H36O8Sn and a molecular weight of 547.23 g/mol. Its IUPAC name is dibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate).

Molecular Properties

Compound Namedibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate)
PubChem CID67132676
Molecular FormulaC22H36O8Sn
Molecular Weight547.23 g/mol
Exact Mass548.14
IUPAC Namedibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate)
SMILESC=COCC1CC1(O)C(=O)[O-].C=COCC1CC1(O)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C7H10O4.2C4H9.Sn/c2*1-2-11-4-5-3-7(5,10)6(8)9;2*1-3-4-2;/h2*2,5,10H,1,3-4H2,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyUZRNKODLBHAOTH-UHFFFAOYSA-L
XLogP0.42
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.23
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate)?
The IUPAC name of dibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate) (CID 67132676) is dibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate).
What is the SMILES notation for dibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate)?
The canonical SMILES for dibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate) is C=COCC1CC1(O)C(=O)[O-].C=COCC1CC1(O)C(=O)[O-].CCCC[Sn+2]CCCC.
What is the InChIKey of dibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate)?
The InChIKey is UZRNKODLBHAOTH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H10O4.2C4H9.Sn/c2*1-2-11-4-5-3-7(5,10)6(8)9;2*1-3-4-2;/h2*2,5,10H,1,3-4H2,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of dibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate)?
dibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate) has a molecular weight of 547.23 g/mol, XLogP of 0.42, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis(2-(ethenoxymethyl)-1-hydroxycyclopropane-1-carboxylate) is sourced from PubChem (CID 67132676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).