dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)

C42H76O8Sn — CID 173229440

IUPACdibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)
SMILESCCCCCCCCCCCCCOC(=O)C=CC(=O)[O-].CCCCCCCCCCCCCOC(=O)C=CC(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C17H30O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-15-21-17(20)14-13-16(18)19;2*1-3-4-2;/h2*13-14H,2-12,15H2,1H3,(H,18,19);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyJNKCYBSAZHJNIZ-UHFFFAOYSA-L
MW827.77 g/mol
LogP9.42
Rot. Bonds34

About dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)

dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate) (PubChem CID 173229440) has the molecular formula C42H76O8Sn and a molecular weight of 827.77 g/mol. Its IUPAC name is dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate).

Molecular Properties

Compound Namedibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)
PubChem CID173229440
Molecular FormulaC42H76O8Sn
Molecular Weight827.77 g/mol
Exact Mass828.46
IUPAC Namedibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)
SMILESCCCCCCCCCCCCCOC(=O)C=CC(=O)[O-].CCCCCCCCCCCCCOC(=O)C=CC(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C17H30O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-15-21-17(20)14-13-16(18)19;2*1-3-4-2;/h2*13-14H,2-12,15H2,1H3,(H,18,19);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyJNKCYBSAZHJNIZ-UHFFFAOYSA-L
XLogP9.42
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.77
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)
CID 22930302
bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)
CID 87061345
cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277104
potassium 4-hexadecoxy-4-oxobut-2-enoate
CID 74085078
strontium bis(4-dodecoxy-4-oxobut-2-enoate)
CID 173326480
sodium (E)-4-dodecoxy-4-oxobut-2-enoate
CID 23706298
zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118
sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
CID 88835636
zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)
CID 86744016
dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate
CID 70523715
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)?
The IUPAC name of dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate) (CID 173229440) is dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate).
What is the SMILES notation for dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)?
The canonical SMILES for dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate) is CCCCCCCCCCCCCOC(=O)C=CC(=O)[O-].CCCCCCCCCCCCCOC(=O)C=CC(=O)[O-].CCCC[Sn+2]CCCC.
What is the InChIKey of dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)?
The InChIKey is JNKCYBSAZHJNIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H30O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-15-21-17(20)14-13-16(18)19;2*1-3-4-2;/h2*13-14H,2-12,15H2,1H3,(H,18,19);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)?
dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate) has a molecular weight of 827.77 g/mol, XLogP of 9.42, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate) is sourced from PubChem (CID 173229440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).