bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)

C24H40O8Sn — CID 87061345

IUPACbis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)
SMILESCCCCOC(=O)/C=C\C(=O)[O-].CCCCOC(=O)/C=C\C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C8H12O4.2C4H9.Sn/c2*1-2-3-6-12-8(11)5-4-7(9)10;2*1-3-4-2;/h2*4-5H,2-3,6H2,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*5-4-;;;
InChIKeyOZDOQMMXEACZAA-NRFIWDAESA-L
MW575.29 g/mol
LogP2.40
Rot. Bonds16

About bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)

bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+) (PubChem CID 87061345) has the molecular formula C24H40O8Sn and a molecular weight of 575.29 g/mol. Its IUPAC name is bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+).

Molecular Properties

Compound Namebis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)
PubChem CID87061345
Molecular FormulaC24H40O8Sn
Molecular Weight575.29 g/mol
Exact Mass576.17
IUPAC Namebis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)
SMILESCCCCOC(=O)/C=C\C(=O)[O-].CCCCOC(=O)/C=C\C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C8H12O4.2C4H9.Sn/c2*1-2-3-6-12-8(11)5-4-7(9)10;2*1-3-4-2;/h2*4-5H,2-3,6H2,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*5-4-;;;
InChIKeyOZDOQMMXEACZAA-NRFIWDAESA-L
XLogP2.40
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.29
LogP ≤ 52.40
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(4-oxo-4-tridecoxybut-2-enoate)
CID 173229440
dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)
CID 22930302
dibutyltin(2+);(Z)-4-methoxy-4-oxobut-2-enoate
CID 20838600
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
CID 57489595
CID 57489595

Frequently Asked Questions

What is the IUPAC name of bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)?
The IUPAC name of bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+) (CID 87061345) is bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+).
What is the SMILES notation for bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)?
The canonical SMILES for bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+) is CCCCOC(=O)/C=C\C(=O)[O-].CCCCOC(=O)/C=C\C(=O)[O-].CCCC[Sn+2]CCCC.
What is the InChIKey of bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)?
The InChIKey is OZDOQMMXEACZAA-NRFIWDAESA-L. The full InChI is InChI=1S/2C8H12O4.2C4H9.Sn/c2*1-2-3-6-12-8(11)5-4-7(9)10;2*1-3-4-2;/h2*4-5H,2-3,6H2,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*5-4-;;;.
What are the key properties of bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)?
bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+) has a molecular weight of 575.29 g/mol, XLogP of 2.40, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+) is sourced from PubChem (CID 87061345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).