dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate)

C22H40O8Sn — CID 159399728

IUPACdibutyltin(2+);bis(3,3-diethoxyprop-2-enoate)
SMILESCCCC[Sn+2]CCCC.CCOC(=CC(=O)[O-])OCC.CCOC(=CC(=O)[O-])OCC
InChIInChI=1S/2C7H12O4.2C4H9.Sn/c2*1-3-10-7(11-4-2)5-6(8)9;2*1-3-4-2;/h2*5H,3-4H2,1-2H3,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyLNEKUBYRGPDSSJ-UHFFFAOYSA-L
MW551.27 g/mol
LogP2.43
Rot. Bonds16

About dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate)

dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate) (PubChem CID 159399728) has the molecular formula C22H40O8Sn and a molecular weight of 551.27 g/mol. Its IUPAC name is dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate).

Molecular Properties

Compound Namedibutyltin(2+);bis(3,3-diethoxyprop-2-enoate)
PubChem CID159399728
Molecular FormulaC22H40O8Sn
Molecular Weight551.27 g/mol
Exact Mass552.17
IUPAC Namedibutyltin(2+);bis(3,3-diethoxyprop-2-enoate)
SMILESCCCC[Sn+2]CCCC.CCOC(=CC(=O)[O-])OCC.CCOC(=CC(=O)[O-])OCC
InChIInChI=1S/2C7H12O4.2C4H9.Sn/c2*1-3-10-7(11-4-2)5-6(8)9;2*1-3-4-2;/h2*5H,3-4H2,1-2H3,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyLNEKUBYRGPDSSJ-UHFFFAOYSA-L
XLogP2.43
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

zinc;dibutyltin(2+);(Z)-4-oxopent-2-en-2-olate
CID 19794979
bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)
CID 87061345
bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)
CID 21466665
dibutyltin(2+);(Z)-2-octylbut-2-enedioate
CID 159527383
(Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane
CID 87234005
dibutyltin(2+);(Z)-4-methoxy-4-oxobut-2-enoate
CID 20838600
dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)
CID 173229440
dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)
CID 22930302
dibutyltin(2+);bis(3-oxobutanoate)
CID 22571283
dibutyltin(2+);bis(2-sulfanylpropanoate)
CID 53471901
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate)
CID 70430501

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate)?
The IUPAC name of dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate) (CID 159399728) is dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate).
What is the SMILES notation for dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate)?
The canonical SMILES for dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate) is CCCC[Sn+2]CCCC.CCOC(=CC(=O)[O-])OCC.CCOC(=CC(=O)[O-])OCC.
What is the InChIKey of dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate)?
The InChIKey is LNEKUBYRGPDSSJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H12O4.2C4H9.Sn/c2*1-3-10-7(11-4-2)5-6(8)9;2*1-3-4-2;/h2*5H,3-4H2,1-2H3,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate)?
dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate) has a molecular weight of 551.27 g/mol, XLogP of 2.43, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate) is sourced from PubChem (CID 159399728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).