dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate

C35H54O8Sn — CID 70523715

IUPACdibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C=CC(=O)[O-].CCCC[Sn+2]CCCC.O=C([O-])C=CC(=O)OCc1ccccc1
InChIInChI=1S/C16H28O4.C11H10O4.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9;2*1-3-4-2;/h12-13H,2-11,14H2,1H3,(H,17,18);1-7H,8H2,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyCTDKIDDQUQKGDE-UHFFFAOYSA-L
MW721.52 g/mol
LogP5.92
Rot. Bonds23

About dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate

dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate (PubChem CID 70523715) has the molecular formula C35H54O8Sn and a molecular weight of 721.52 g/mol. Its IUPAC name is dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate.

Molecular Properties

Compound Namedibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate
PubChem CID70523715
Molecular FormulaC35H54O8Sn
Molecular Weight721.52 g/mol
Exact Mass722.28
IUPAC Namedibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C=CC(=O)[O-].CCCC[Sn+2]CCCC.O=C([O-])C=CC(=O)OCc1ccccc1
InChIInChI=1S/C16H28O4.C11H10O4.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9;2*1-3-4-2;/h12-13H,2-11,14H2,1H3,(H,17,18);1-7H,8H2,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyCTDKIDDQUQKGDE-UHFFFAOYSA-L
XLogP5.92
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.52
LogP ≤ 55.92
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'}

Analyze dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)
CID 173229440
dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)
CID 22930302
bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)
CID 87061345
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate
CID 70274050
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
sodium (E)-4-dodecoxy-4-oxobut-2-enoate
CID 23706298
potassium 4-hexadecoxy-4-oxobut-2-enoate
CID 74085078
strontium bis(4-dodecoxy-4-oxobut-2-enoate)
CID 173326480
cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277104

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate?
The IUPAC name of dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate (CID 70523715) is dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate.
What is the SMILES notation for dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate?
The canonical SMILES for dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate is CCCCCCCCCCCCOC(=O)C=CC(=O)[O-].CCCC[Sn+2]CCCC.O=C([O-])C=CC(=O)OCc1ccccc1.
What is the InChIKey of dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate?
The InChIKey is CTDKIDDQUQKGDE-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H28O4.C11H10O4.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9;2*1-3-4-2;/h12-13H,2-11,14H2,1H3,(H,17,18);1-7H,8H2,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate?
dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate has a molecular weight of 721.52 g/mol, XLogP of 5.92, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);4-dodecoxy-4-oxobut-2-enoate;4-oxo-4-phenylmethoxybut-2-enoate is sourced from PubChem (CID 70523715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).