dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate

C20H20O4Sn — CID 22463063

IUPACdibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate
SMILESC/C(C(=O)[O-])=C(\C)C(=O)[O-].c1ccc(C[Sn+2]Cc2ccccc2)cc1
InChIInChI=1S/2C7H7.C6H8O4.Sn/c2*1-7-5-3-2-4-6-7;1-3(5(7)8)4(2)6(9)10;/h2*2-6H,1H2;1-2H3,(H,7,8)(H,9,10);/q;;;+2/p-2/b;;4-3-;
InChIKeyHEMGTTOUXLIEPG-DVACKJPTSA-L
MW443.09 g/mol
LogP0.91
Rot. Bonds6

About dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate

dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate (PubChem CID 22463063) has the molecular formula C20H20O4Sn and a molecular weight of 443.09 g/mol. Its IUPAC name is dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate.

Molecular Properties

Compound Namedibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate
PubChem CID22463063
Molecular FormulaC20H20O4Sn
Molecular Weight443.09 g/mol
Exact Mass444.04
IUPAC Namedibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate
SMILESC/C(C(=O)[O-])=C(\C)C(=O)[O-].c1ccc(C[Sn+2]Cc2ccccc2)cc1
InChIInChI=1S/2C7H7.C6H8O4.Sn/c2*1-7-5-3-2-4-6-7;1-3(5(7)8)4(2)6(9)10;/h2*2-6H,1H2;1-2H3,(H,7,8)(H,9,10);/q;;;+2/p-2/b;;4-3-;
InChIKeyHEMGTTOUXLIEPG-DVACKJPTSA-L
XLogP0.91
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.09
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibenzyltin(2+);2-hydroxybutanedioate
CID 66765894
benzyltin(3+) triacetate
CID 161126164
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
3-phenylpropylazanium acetate
CID 67633985
disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate
CID 66648612
2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+)
CID 66766072
sodium (2Z)-2-(2-phenylethylhydrazinylidene)propanoate
CID 23699425
lithium 2-phenylacetate
CID 19205773
benzene;1-phenylpropan-2-one
CID 21430852
phenylmethanediazonium acetate
CID 162310066
potassium 2-amino-3-phenylpropanoate
CID 23692488
amino(benzyl)azanium acetate
CID 157138793

Frequently Asked Questions

What is the IUPAC name of dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate?
The IUPAC name of dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate (CID 22463063) is dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate.
What is the SMILES notation for dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate?
The canonical SMILES for dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate is C/C(C(=O)[O-])=C(\C)C(=O)[O-].c1ccc(C[Sn+2]Cc2ccccc2)cc1.
What is the InChIKey of dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate?
The InChIKey is HEMGTTOUXLIEPG-DVACKJPTSA-L. The full InChI is InChI=1S/2C7H7.C6H8O4.Sn/c2*1-7-5-3-2-4-6-7;1-3(5(7)8)4(2)6(9)10;/h2*2-6H,1H2;1-2H3,(H,7,8)(H,9,10);/q;;;+2/p-2/b;;4-3-;.
What are the key properties of dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate?
dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate has a molecular weight of 443.09 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate is sourced from PubChem (CID 22463063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).