dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate

C28H52O4Sn — CID 22065655

IUPACdibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
SMILESCCCCCCCC/C(C(=O)[O-])=C(\CCCCCCCC)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/C20H36O4.2C4H9.Sn/c1-3-5-7-9-11-13-15-17(19(21)22)18(20(23)24)16-14-12-10-8-6-4-2;2*1-3-4-2;/h3-16H2,1-2H3,(H,21,22)(H,23,24);2*1,3-4H2,2H3;/q;;;+2/p-2/b18-17-;;;
InChIKeyNPIPHAWEFUEGCP-IJRZPAASSA-L
MW571.43 g/mol
LogP6.41
Rot. Bonds22

About dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate

dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate (PubChem CID 22065655) has the molecular formula C28H52O4Sn and a molecular weight of 571.43 g/mol. Its IUPAC name is dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate.

Molecular Properties

Compound Namedibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
PubChem CID22065655
Molecular FormulaC28H52O4Sn
Molecular Weight571.43 g/mol
Exact Mass572.29
IUPAC Namedibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
SMILESCCCCCCCC/C(C(=O)[O-])=C(\CCCCCCCC)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/C20H36O4.2C4H9.Sn/c1-3-5-7-9-11-13-15-17(19(21)22)18(20(23)24)16-14-12-10-8-6-4-2;2*1-3-4-2;/h3-16H2,1-2H3,(H,21,22)(H,23,24);2*1,3-4H2,2H3;/q;;;+2/p-2/b18-17-;;;
InChIKeyNPIPHAWEFUEGCP-IJRZPAASSA-L
XLogP6.41
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.43
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 88746683
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
bis(dibutyltin(2+));tetrakis(dodecanoate);tin(4+)
CID 159339452
dibutyltin(2+);bis(octadecanoate);tin(4+)
CID 159975771
dibutyltin(2+);pentakis(dodecanoate);sulfanide;tin(4+)
CID 161266983
dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate
CID 162006302
bis(dioctyltin(2+));tetrakis(dodecanoate)
CID 160899989
bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)
CID 21466665
dibutyltin(2+);(Z)-2-octylbut-2-enedioate
CID 159527383
dioctyltin(2+);bis(dodecanoate);hydroxysilane
CID 161145382
dibutyltin(2+);N,N-diethylethanamine;bis(dodecanoate)
CID 159466331
disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate
CID 71508382

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate?
The IUPAC name of dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate (CID 22065655) is dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate.
What is the SMILES notation for dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate?
The canonical SMILES for dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate is CCCCCCCC/C(C(=O)[O-])=C(\CCCCCCCC)C(=O)[O-].CCCC[Sn+2]CCCC.
What is the InChIKey of dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate?
The InChIKey is NPIPHAWEFUEGCP-IJRZPAASSA-L. The full InChI is InChI=1S/C20H36O4.2C4H9.Sn/c1-3-5-7-9-11-13-15-17(19(21)22)18(20(23)24)16-14-12-10-8-6-4-2;2*1-3-4-2;/h3-16H2,1-2H3,(H,21,22)(H,23,24);2*1,3-4H2,2H3;/q;;;+2/p-2/b18-17-;;;.
What are the key properties of dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate?
dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate has a molecular weight of 571.43 g/mol, XLogP of 6.41, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate is sourced from PubChem (CID 22065655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).