dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)

C32H56O8Sn — CID 22930302

IUPACdibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)
SMILESCCCCCCCCOC(=O)/C=C/C(=O)[O-].CCCCCCCCOC(=O)/C=C/C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C12H20O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14;2*1-3-4-2;/h2*8-9H,2-7,10H2,1H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*9-8+;;;
InChIKeyOSILQYMASGMTIY-PMUSNMMLSA-L
MW687.50 g/mol
LogP5.52
Rot. Bonds24

About dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)

dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate) (PubChem CID 22930302) has the molecular formula C32H56O8Sn and a molecular weight of 687.50 g/mol. Its IUPAC name is dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate).

Molecular Properties

Compound Namedibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)
PubChem CID22930302
Molecular FormulaC32H56O8Sn
Molecular Weight687.50 g/mol
Exact Mass688.30
IUPAC Namedibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)
SMILESCCCCCCCCOC(=O)/C=C/C(=O)[O-].CCCCCCCCOC(=O)/C=C/C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C12H20O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14;2*1-3-4-2;/h2*8-9H,2-7,10H2,1H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*9-8+;;;
InChIKeyOSILQYMASGMTIY-PMUSNMMLSA-L
XLogP5.52
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.50
LogP ≤ 55.52
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
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
sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
CID 88835636
zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118
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
didodecyl (Z)-but-2-enedioate
CID 5354846

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)?
The IUPAC name of dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate) (CID 22930302) is dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate).
What is the SMILES notation for dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)?
The canonical SMILES for dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate) is CCCCCCCCOC(=O)/C=C/C(=O)[O-].CCCCCCCCOC(=O)/C=C/C(=O)[O-].CCCC[Sn+2]CCCC.
What is the InChIKey of dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)?
The InChIKey is OSILQYMASGMTIY-PMUSNMMLSA-L. The full InChI is InChI=1S/2C12H20O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14;2*1-3-4-2;/h2*8-9H,2-7,10H2,1H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*9-8+;;;.
What are the key properties of dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)?
dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate) has a molecular weight of 687.50 g/mol, XLogP of 5.52, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate) is sourced from PubChem (CID 22930302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).