dibutyltin;dodecanoic acid;formic acid

C21H44O4Sn — CID 174859966

IUPACdibutyltin;dodecanoic acid;formic acid
SMILESCCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC.O=CO
InChIInChI=1S/C12H24O2.2C4H9.CH2O2.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-4-2;2-1-3;/h2-11H2,1H3,(H,13,14);2*1,3-4H2,2H3;1H,(H,2,3);
InChIKeyBHIRFIMQDKJSRZ-UHFFFAOYSA-N
MW479.29 g/mol
LogP6.82
Rot. Bonds16

About dibutyltin;dodecanoic acid;formic acid

dibutyltin;dodecanoic acid;formic acid (PubChem CID 174859966) has the molecular formula C21H44O4Sn and a molecular weight of 479.29 g/mol. Its IUPAC name is dibutyltin;dodecanoic acid;formic acid.

Molecular Properties

Compound Namedibutyltin;dodecanoic acid;formic acid
PubChem CID174859966
Molecular FormulaC21H44O4Sn
Molecular Weight479.29 g/mol
Exact Mass480.23
IUPAC Namedibutyltin;dodecanoic acid;formic acid
SMILESCCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC.O=CO
InChIInChI=1S/C12H24O2.2C4H9.CH2O2.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-4-2;2-1-3;/h2-11H2,1H3,(H,13,14);2*1,3-4H2,2H3;1H,(H,2,3);
InChIKeyBHIRFIMQDKJSRZ-UHFFFAOYSA-N
XLogP6.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.29
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dibutyltin;tetrakis(dodecanoic acid)
CID 173333361
formic acid;icosanoic acid
CID 161473849
butane-1,4-diol;dibutyltin;dodecanoic acid
CID 174920142
dipropyltin;dodecanoic acid
CID 157111444
dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid
CID 173236330
tris(decanoic acid);methyl-λ2-stannane
CID 173077159
docosanoic acid;tetradecane
CID 157248197
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521

Frequently Asked Questions

What is the IUPAC name of dibutyltin;dodecanoic acid;formic acid?
The IUPAC name of dibutyltin;dodecanoic acid;formic acid (CID 174859966) is dibutyltin;dodecanoic acid;formic acid.
What is the SMILES notation for dibutyltin;dodecanoic acid;formic acid?
The canonical SMILES for dibutyltin;dodecanoic acid;formic acid is CCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC.O=CO.
What is the InChIKey of dibutyltin;dodecanoic acid;formic acid?
The InChIKey is BHIRFIMQDKJSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.2C4H9.CH2O2.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-4-2;2-1-3;/h2-11H2,1H3,(H,13,14);2*1,3-4H2,2H3;1H,(H,2,3);.
What are the key properties of dibutyltin;dodecanoic acid;formic acid?
dibutyltin;dodecanoic acid;formic acid has a molecular weight of 479.29 g/mol, XLogP of 6.82, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin;dodecanoic acid;formic acid is sourced from PubChem (CID 174859966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).