dioctyltin(2+);bis(3-oxohexanoate)

C28H52O6Sn — CID 158688207

IUPACdioctyltin(2+);bis(3-oxohexanoate)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCCCCCC[Sn+2]CCCCCCCC
InChIInChI=1S/2C8H17.2C6H10O3.Sn/c2*1-3-5-7-8-6-4-2;2*1-2-3-5(7)4-6(8)9;/h2*1,3-8H2,2H3;2*2-4H2,1H3,(H,8,9);/q;;;;+2/p-2
InChIKeyIFZWFELZASNILU-UHFFFAOYSA-L
MW603.43 g/mol
LogP5.24
Rot. Bonds22

About dioctyltin(2+);bis(3-oxohexanoate)

dioctyltin(2+);bis(3-oxohexanoate) (PubChem CID 158688207) has the molecular formula C28H52O6Sn and a molecular weight of 603.43 g/mol. Its IUPAC name is dioctyltin(2+);bis(3-oxohexanoate).

Molecular Properties

Compound Namedioctyltin(2+);bis(3-oxohexanoate)
PubChem CID158688207
Molecular FormulaC28H52O6Sn
Molecular Weight603.43 g/mol
Exact Mass604.28
IUPAC Namedioctyltin(2+);bis(3-oxohexanoate)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCCCCCC[Sn+2]CCCCCCCC
InChIInChI=1S/2C8H17.2C6H10O3.Sn/c2*1-3-5-7-8-6-4-2;2*1-2-3-5(7)4-6(8)9;/h2*1,3-8H2,2H3;2*2-4H2,1H3,(H,8,9);/q;;;;+2/p-2
InChIKeyIFZWFELZASNILU-UHFFFAOYSA-L
XLogP5.24
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.43
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dioctyltin(2+);bis(3-oxohexanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dioctyltin(2+);bis(3-oxohexanoate)?
The IUPAC name of dioctyltin(2+);bis(3-oxohexanoate) (CID 158688207) is dioctyltin(2+);bis(3-oxohexanoate).
What is the SMILES notation for dioctyltin(2+);bis(3-oxohexanoate)?
The canonical SMILES for dioctyltin(2+);bis(3-oxohexanoate) is CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCCCCCC[Sn+2]CCCCCCCC.
What is the InChIKey of dioctyltin(2+);bis(3-oxohexanoate)?
The InChIKey is IFZWFELZASNILU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H17.2C6H10O3.Sn/c2*1-3-5-7-8-6-4-2;2*1-2-3-5(7)4-6(8)9;/h2*1,3-8H2,2H3;2*2-4H2,1H3,(H,8,9);/q;;;;+2/p-2.
What are the key properties of dioctyltin(2+);bis(3-oxohexanoate)?
dioctyltin(2+);bis(3-oxohexanoate) has a molecular weight of 603.43 g/mol, XLogP of 5.24, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyltin(2+);bis(3-oxohexanoate) is sourced from PubChem (CID 158688207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).