dibutyltin(2+);bis(dodecanoate);2-methylphenol

C39H72O5Sn — CID 174519669

IUPACdibutyltin(2+);bis(dodecanoate);2-methylphenol
SMILESCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCC[Sn+2]CCCC.Cc1ccccc1O
InChIInChI=1S/2C12H24O2.C7H8O.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-6-4-2-3-5-7(6)8;2*1-3-4-2;/h2*2-11H2,1H3,(H,13,14);2-5,8H,1H3;2*1,3-4H2,2H3;/q;;;;;+2/p-2
InChIKeyOSYDKZQMRGWOIR-UHFFFAOYSA-L
MW739.71 g/mol
LogP10.14
Rot. Bonds26

About dibutyltin(2+);bis(dodecanoate);2-methylphenol

dibutyltin(2+);bis(dodecanoate);2-methylphenol (PubChem CID 174519669) has the molecular formula C39H72O5Sn and a molecular weight of 739.71 g/mol. Its IUPAC name is dibutyltin(2+);bis(dodecanoate);2-methylphenol.

Molecular Properties

Compound Namedibutyltin(2+);bis(dodecanoate);2-methylphenol
PubChem CID174519669
Molecular FormulaC39H72O5Sn
Molecular Weight739.71 g/mol
Exact Mass740.44
IUPAC Namedibutyltin(2+);bis(dodecanoate);2-methylphenol
SMILESCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCC[Sn+2]CCCC.Cc1ccccc1O
InChIInChI=1S/2C12H24O2.C7H8O.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-6-4-2-3-5-7(6)8;2*1-3-4-2;/h2*2-11H2,1H3,(H,13,14);2-5,8H,1H3;2*1,3-4H2,2H3;/q;;;;;+2/p-2
InChIKeyOSYDKZQMRGWOIR-UHFFFAOYSA-L
XLogP10.14
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.71
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
bis(dibutyltin(2+));tetrakis(dodecanoate);tin(4+)
CID 159339452
dibutyltin(2+);bis(octadecanoate);tin(4+)
CID 159975771
dibutyltin(2+);pentakis(dodecanoate);sulfanide;tin(4+)
CID 161266983
dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate
CID 162006302
bis(dioctyltin(2+));tetrakis(dodecanoate)
CID 160899989
dioctyltin(2+);bis(dodecanoate);hydroxysilane
CID 161145382
dibutyltin(2+);N,N-diethylethanamine;bis(dodecanoate)
CID 159466331
decanoate;phenylmercury(1+)
CID 70457724
magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate)
CID 174840705
dibutyltin(2+);bis(octadec-9-enoate);tin(4+)
CID 159281027
CID 101317883
CID 101317883

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis(dodecanoate);2-methylphenol?
The IUPAC name of dibutyltin(2+);bis(dodecanoate);2-methylphenol (CID 174519669) is dibutyltin(2+);bis(dodecanoate);2-methylphenol.
What is the SMILES notation for dibutyltin(2+);bis(dodecanoate);2-methylphenol?
The canonical SMILES for dibutyltin(2+);bis(dodecanoate);2-methylphenol is CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCC[Sn+2]CCCC.Cc1ccccc1O.
What is the InChIKey of dibutyltin(2+);bis(dodecanoate);2-methylphenol?
The InChIKey is OSYDKZQMRGWOIR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H24O2.C7H8O.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-6-4-2-3-5-7(6)8;2*1-3-4-2;/h2*2-11H2,1H3,(H,13,14);2-5,8H,1H3;2*1,3-4H2,2H3;/q;;;;;+2/p-2.
What are the key properties of dibutyltin(2+);bis(dodecanoate);2-methylphenol?
dibutyltin(2+);bis(dodecanoate);2-methylphenol has a molecular weight of 739.71 g/mol, XLogP of 10.14, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis(dodecanoate);2-methylphenol is sourced from PubChem (CID 174519669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).