dibutyltin(2+);bis(octadec-9-enoate);tin(4+)

C44H84O4Sn2+4 — CID 159281027

IUPACdibutyltin(2+);bis(octadec-9-enoate);tin(4+)
SMILESCCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCC[Sn+2]CCCC.[Sn+4]
InChIInChI=1S/2C18H34O2.2C4H9.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-4-2;;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);2*1,3-4H2,2H3;;/q;;;;+2;+4/p-2
InChIKeyKYXNUMFYSYNHFT-UHFFFAOYSA-L
MW914.57 g/mol
LogP12.29
Rot. Bonds36

About dibutyltin(2+);bis(octadec-9-enoate);tin(4+)

dibutyltin(2+);bis(octadec-9-enoate);tin(4+) (PubChem CID 159281027) has the molecular formula C44H84O4Sn2+4 and a molecular weight of 914.57 g/mol. Its IUPAC name is dibutyltin(2+);bis(octadec-9-enoate);tin(4+).

Molecular Properties

Compound Namedibutyltin(2+);bis(octadec-9-enoate);tin(4+)
PubChem CID159281027
Molecular FormulaC44H84O4Sn2+4
Molecular Weight914.57 g/mol
Exact Mass916.44
IUPAC Namedibutyltin(2+);bis(octadec-9-enoate);tin(4+)
SMILESCCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCC[Sn+2]CCCC.[Sn+4]
InChIInChI=1S/2C18H34O2.2C4H9.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-4-2;;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);2*1,3-4H2,2H3;;/q;;;;+2;+4/p-2
InChIKeyKYXNUMFYSYNHFT-UHFFFAOYSA-L
XLogP12.29
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.57
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-triacont-15-enoate
CID 59800253
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
lithium (Z)-octadec-9-enoate
CID 23673654
iron(3+);(Z)-octadec-9-enoate
CID 22297787
tris(octadec-9-enoate);thulium(3+)
CID 173065522
cobalt(2+);(Z)-octadec-9-enoate
CID 20839514
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis(octadec-9-enoate);tin(4+)?
The IUPAC name of dibutyltin(2+);bis(octadec-9-enoate);tin(4+) (CID 159281027) is dibutyltin(2+);bis(octadec-9-enoate);tin(4+).
What is the SMILES notation for dibutyltin(2+);bis(octadec-9-enoate);tin(4+)?
The canonical SMILES for dibutyltin(2+);bis(octadec-9-enoate);tin(4+) is CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCC[Sn+2]CCCC.[Sn+4].
What is the InChIKey of dibutyltin(2+);bis(octadec-9-enoate);tin(4+)?
The InChIKey is KYXNUMFYSYNHFT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H34O2.2C4H9.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-4-2;;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);2*1,3-4H2,2H3;;/q;;;;+2;+4/p-2.
What are the key properties of dibutyltin(2+);bis(octadec-9-enoate);tin(4+)?
dibutyltin(2+);bis(octadec-9-enoate);tin(4+) has a molecular weight of 914.57 g/mol, XLogP of 12.29, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis(octadec-9-enoate);tin(4+) is sourced from PubChem (CID 159281027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).