Dibutyltin(2+);(Z)-2-octylbut-2-enedioate

C₂₀H₃₆O₄Sn — CID 159527383

About Dibutyltin(2+);(Z)-2-octylbut-2-enedioate

Dibutyltin(2+);(Z)-2-octylbut-2-enedioate (PubChem CID 159527383) has the molecular formula C₂₀H₃₆O₄Sn and a molecular weight of 459.22 g/mol. Its IUPAC name is dibutyltin(2+);(Z)-2-octylbut-2-enedioate.

Molecular Properties

• Compound Name: Dibutyltin(2+);(Z)-2-octylbut-2-enedioate
• PubChem CID: 159527383
• Molecular Formula: C₂₀H₃₆O₄Sn
• Molecular Weight: 459.22 g/mol
• Exact Mass: 460.16
• IUPAC Name: dibutyltin(2+);(Z)-2-octylbut-2-enedioate
• SMILES: CCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCC[Sn+2]CCCC
• InChI: InChI=1S/C12H20O4.2C4H9.Sn/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;2*1-3-4-2;/h9H,2-8H2,1H3,(H,13,14)(H,15,16);2*1,3-4H2,2H3;/q;;;+2/p-2/b10-9-
• InChIKey: MCOBUBXZKXKFSQ-BZKIHGKGSA-L
• XLogP: 3.29
• TPSA: 80.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.22
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Dibutyltin(2+);(Z)-2-octylbut-2-enedioate?

The IUPAC name of Dibutyltin(2+);(Z)-2-octylbut-2-enedioate (CID 159527383) is dibutyltin(2+);(Z)-2-octylbut-2-enedioate.

What is the SMILES notation for Dibutyltin(2+);(Z)-2-octylbut-2-enedioate?

The canonical SMILES for Dibutyltin(2+);(Z)-2-octylbut-2-enedioate is CCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCC[Sn+2]CCCC.

What is the InChIKey of Dibutyltin(2+);(Z)-2-octylbut-2-enedioate?

The InChIKey is MCOBUBXZKXKFSQ-BZKIHGKGSA-L. The full InChI is InChI=1S/C12H20O4.2C4H9.Sn/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;2*1-3-4-2;/h9H,2-8H2,1H3,(H,13,14)(H,15,16);2*1,3-4H2,2H3;/q;;;+2/p-2/b10-9-;;;.

What are the key properties of Dibutyltin(2+);(Z)-2-octylbut-2-enedioate?

Dibutyltin(2+);(Z)-2-octylbut-2-enedioate has a molecular weight of 459.22 g/mol, XLogP of 3.29, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Dibutyltin(2+);(Z)-2-octylbut-2-enedioate is sourced from PubChem (CID 159527383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159527383 — identifiers, structure, computed properties (public domain)

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