dibutyltin;bis(2,4,5-trimethoxybenzoic acid)

C28H42O10Sn — CID 500100

IUPACdibutyltin;bis(2,4,5-trimethoxybenzoic acid)
SMILESCCCC[Sn]CCCC.COc1cc(OC)c(C(=O)O)cc1OC.COc1cc(OC)c(C(=O)O)cc1OC
InChIInChI=1S/2C10H12O5.2C4H9.Sn/c2*1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12;2*1-3-4-2;/h2*4-5H,1-3H3,(H,11,12);2*1,3-4H2,2H3;
InChIKeyPXFDWOGGMCDJAJ-UHFFFAOYSA-N
MW657.35 g/mol
LogP5.95
Rot. Bonds14

About dibutyltin;bis(2,4,5-trimethoxybenzoic acid)

dibutyltin;bis(2,4,5-trimethoxybenzoic acid) (PubChem CID 500100) has the molecular formula C28H42O10Sn and a molecular weight of 657.35 g/mol. Its IUPAC name is dibutyltin;bis(2,4,5-trimethoxybenzoic acid).

Molecular Properties

Compound Namedibutyltin;bis(2,4,5-trimethoxybenzoic acid)
PubChem CID500100
Molecular FormulaC28H42O10Sn
Molecular Weight657.35 g/mol
Exact Mass658.18
IUPAC Namedibutyltin;bis(2,4,5-trimethoxybenzoic acid)
SMILESCCCC[Sn]CCCC.COc1cc(OC)c(C(=O)O)cc1OC.COc1cc(OC)c(C(=O)O)cc1OC
InChIInChI=1S/2C10H12O5.2C4H9.Sn/c2*1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12;2*1-3-4-2;/h2*4-5H,1-3H3,(H,11,12);2*1,3-4H2,2H3;
InChIKeyPXFDWOGGMCDJAJ-UHFFFAOYSA-N
XLogP5.95
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.35
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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2-(heptylamino)-4,5-dimethoxybenzoic acid
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2,5-dipentoxyterephthalic acid;dihydrochloride
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N-hexyl-2,4,5-trimethoxybenzamide
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CID 101148089
5-ethyl-2-methoxybenzoic acid
CID 20721149
2-(3,5-dimethoxyphenoxy)-4,5-dimethoxybenzoic acid
CID 141247390
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CID 171727463
CID 171727463

Frequently Asked Questions

What is the IUPAC name of dibutyltin;bis(2,4,5-trimethoxybenzoic acid)?
The IUPAC name of dibutyltin;bis(2,4,5-trimethoxybenzoic acid) (CID 500100) is dibutyltin;bis(2,4,5-trimethoxybenzoic acid).
What is the SMILES notation for dibutyltin;bis(2,4,5-trimethoxybenzoic acid)?
The canonical SMILES for dibutyltin;bis(2,4,5-trimethoxybenzoic acid) is CCCC[Sn]CCCC.COc1cc(OC)c(C(=O)O)cc1OC.COc1cc(OC)c(C(=O)O)cc1OC.
What is the InChIKey of dibutyltin;bis(2,4,5-trimethoxybenzoic acid)?
The InChIKey is PXFDWOGGMCDJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O5.2C4H9.Sn/c2*1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12;2*1-3-4-2;/h2*4-5H,1-3H3,(H,11,12);2*1,3-4H2,2H3;.
What are the key properties of dibutyltin;bis(2,4,5-trimethoxybenzoic acid)?
dibutyltin;bis(2,4,5-trimethoxybenzoic acid) has a molecular weight of 657.35 g/mol, XLogP of 5.95, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin;bis(2,4,5-trimethoxybenzoic acid) is sourced from PubChem (CID 500100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).