bis(butyltin(3+));tris(2-methylbut-2-enedioate)

C23H30O12Sn2 — CID 173396016

IUPACbis(butyltin(3+));tris(2-methylbut-2-enedioate)
SMILESCC(=CC(=O)[O-])C(=O)[O-].CC(=CC(=O)[O-])C(=O)[O-].CC(=CC(=O)[O-])C(=O)[O-].CCCC[Sn+3].CCCC[Sn+3]
InChIInChI=1S/3C5H6O4.2C4H9.2Sn/c3*1-3(5(8)9)2-4(6)7;2*1-3-4-2;;/h3*2H,1H3,(H,6,7)(H,8,9);2*1,3-4H2,2H3;;/q;;;;;2*+3/p-6
InChIKeyVGUJDHHBQAZQSZ-UHFFFAOYSA-H
MW735.90 g/mol
LogP-4.96
Rot. Bonds10

About bis(butyltin(3+));tris(2-methylbut-2-enedioate)

bis(butyltin(3+));tris(2-methylbut-2-enedioate) (PubChem CID 173396016) has the molecular formula C23H30O12Sn2 and a molecular weight of 735.90 g/mol. Its IUPAC name is bis(butyltin(3+));tris(2-methylbut-2-enedioate).

Molecular Properties

Compound Namebis(butyltin(3+));tris(2-methylbut-2-enedioate)
PubChem CID173396016
Molecular FormulaC23H30O12Sn2
Molecular Weight735.90 g/mol
Exact Mass737.98
IUPAC Namebis(butyltin(3+));tris(2-methylbut-2-enedioate)
SMILESCC(=CC(=O)[O-])C(=O)[O-].CC(=CC(=O)[O-])C(=O)[O-].CC(=CC(=O)[O-])C(=O)[O-].CCCC[Sn+3].CCCC[Sn+3]
InChIInChI=1S/3C5H6O4.2C4H9.2Sn/c3*1-3(5(8)9)2-4(6)7;2*1-3-4-2;;/h3*2H,1H3,(H,6,7)(H,8,9);2*1,3-4H2,2H3;;/q;;;;;2*+3/p-6
InChIKeyVGUJDHHBQAZQSZ-UHFFFAOYSA-H
XLogP-4.96
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.90
LogP ≤ 5-4.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(antimony(3+));tris((Z)-2-methylbut-2-enedioate)
CID 160759783
(E)-2-butylbut-2-enedioate
CID 135080629
butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate)
CID 173433002
sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate
CID 134104316
calcium (E)-2-octadecylbut-2-enedioate
CID 174675129
dicalcium bis((Z)-2-octadecylbut-2-enedioate)
CID 158633058
(Z)-but-2-enedioate;octyltin(3+);propanoate
CID 174453011
tris(butyltin(3+));nonakis(dodecanoate)
CID 173225324
butyltin(3+);ethanolate
CID 173304122
disodium;(Z)-2-octadecylbut-2-enedioate
CID 87072722
dimagnesium bis((Z)-2-decylbut-2-enedioate)
CID 159372540
potassium (Z)-3-chlorooct-2-enoate
CID 101279412

Frequently Asked Questions

What is the IUPAC name of bis(butyltin(3+));tris(2-methylbut-2-enedioate)?
The IUPAC name of bis(butyltin(3+));tris(2-methylbut-2-enedioate) (CID 173396016) is bis(butyltin(3+));tris(2-methylbut-2-enedioate).
What is the SMILES notation for bis(butyltin(3+));tris(2-methylbut-2-enedioate)?
The canonical SMILES for bis(butyltin(3+));tris(2-methylbut-2-enedioate) is CC(=CC(=O)[O-])C(=O)[O-].CC(=CC(=O)[O-])C(=O)[O-].CC(=CC(=O)[O-])C(=O)[O-].CCCC[Sn+3].CCCC[Sn+3].
What is the InChIKey of bis(butyltin(3+));tris(2-methylbut-2-enedioate)?
The InChIKey is VGUJDHHBQAZQSZ-UHFFFAOYSA-H. The full InChI is InChI=1S/3C5H6O4.2C4H9.2Sn/c3*1-3(5(8)9)2-4(6)7;2*1-3-4-2;;/h3*2H,1H3,(H,6,7)(H,8,9);2*1,3-4H2,2H3;;/q;;;;;2*+3/p-6.
What are the key properties of bis(butyltin(3+));tris(2-methylbut-2-enedioate)?
bis(butyltin(3+));tris(2-methylbut-2-enedioate) has a molecular weight of 735.90 g/mol, XLogP of -4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butyltin(3+));tris(2-methylbut-2-enedioate) is sourced from PubChem (CID 173396016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).