dibutyltin;tris(ethane-1,1,1,2,2,2-hexol)

C14H36O18Sn — CID 173133836

IUPACdibutyltin;tris(ethane-1,1,1,2,2,2-hexol)
SMILESCCCC[Sn]CCCC.OC(O)(O)C(O)(O)O.OC(O)(O)C(O)(O)O.OC(O)(O)C(O)(O)O
InChIInChI=1S/2C4H9.3C2H6O6.Sn/c2*1-3-4-2;3*3-1(4,5)2(6,7)8;/h2*1,3-4H2,2H3;3*3-8H;
InChIKeyRAIFBQGSRFUVTQ-UHFFFAOYSA-N
MW611.14 g/mol
LogP-8.13
Rot. Bonds9

About dibutyltin;tris(ethane-1,1,1,2,2,2-hexol)

dibutyltin;tris(ethane-1,1,1,2,2,2-hexol) (PubChem CID 173133836) has the molecular formula C14H36O18Sn and a molecular weight of 611.14 g/mol. Its IUPAC name is dibutyltin;tris(ethane-1,1,1,2,2,2-hexol).

Molecular Properties

Compound Namedibutyltin;tris(ethane-1,1,1,2,2,2-hexol)
PubChem CID173133836
Molecular FormulaC14H36O18Sn
Molecular Weight611.14 g/mol
Exact Mass612.09
IUPAC Namedibutyltin;tris(ethane-1,1,1,2,2,2-hexol)
SMILESCCCC[Sn]CCCC.OC(O)(O)C(O)(O)O.OC(O)(O)C(O)(O)O.OC(O)(O)C(O)(O)O
InChIInChI=1S/2C4H9.3C2H6O6.Sn/c2*1-3-4-2;3*3-1(4,5)2(6,7)8;/h2*1,3-4H2,2H3;3*3-8H;
InChIKeyRAIFBQGSRFUVTQ-UHFFFAOYSA-N
XLogP-8.13
TPSA364.14 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.14
LogP ≤ 5-8.13
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyltin;tris(ethane-1,1,1,2,2,2-hexol)?
The IUPAC name of dibutyltin;tris(ethane-1,1,1,2,2,2-hexol) (CID 173133836) is dibutyltin;tris(ethane-1,1,1,2,2,2-hexol).
What is the SMILES notation for dibutyltin;tris(ethane-1,1,1,2,2,2-hexol)?
The canonical SMILES for dibutyltin;tris(ethane-1,1,1,2,2,2-hexol) is CCCC[Sn]CCCC.OC(O)(O)C(O)(O)O.OC(O)(O)C(O)(O)O.OC(O)(O)C(O)(O)O.
What is the InChIKey of dibutyltin;tris(ethane-1,1,1,2,2,2-hexol)?
The InChIKey is RAIFBQGSRFUVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H9.3C2H6O6.Sn/c2*1-3-4-2;3*3-1(4,5)2(6,7)8;/h2*1,3-4H2,2H3;3*3-8H;.
What are the key properties of dibutyltin;tris(ethane-1,1,1,2,2,2-hexol)?
dibutyltin;tris(ethane-1,1,1,2,2,2-hexol) has a molecular weight of 611.14 g/mol, XLogP of -8.13, 9 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin;tris(ethane-1,1,1,2,2,2-hexol) is sourced from PubChem (CID 173133836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).