dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate

C52H104O8Sn2 — CID 162006302

IUPACdibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCC[Sn+2]CCCCCCCC.CCCC[Sn+2]CCCC
InChIInChI=1S/2C12H24O2.2C8H17.2C4H9.2C2H4O2.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-5-7-8-6-4-2;2*1-3-4-2;2*1-2(3)4;;/h2*2-11H2,1H3,(H,13,14);2*1,3-8H2,2H3;2*1,3-4H2,2H3;2*1H3,(H,3,4);;/q;;;;;;;;2*+2/p-4
InChIKeyPUEVLPIHGNOBCH-UHFFFAOYSA-J
MW1094.82 g/mol
LogP12.20
Rot. Bonds40

About dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate

dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate (PubChem CID 162006302) has the molecular formula C52H104O8Sn2 and a molecular weight of 1094.82 g/mol. Its IUPAC name is dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate.

Molecular Properties

Compound Namedibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate
PubChem CID162006302
Molecular FormulaC52H104O8Sn2
Molecular Weight1094.82 g/mol
Exact Mass1096.58
IUPAC Namedibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCC[Sn+2]CCCCCCCC.CCCC[Sn+2]CCCC
InChIInChI=1S/2C12H24O2.2C8H17.2C4H9.2C2H4O2.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-5-7-8-6-4-2;2*1-3-4-2;2*1-2(3)4;;/h2*2-11H2,1H3,(H,13,14);2*1,3-8H2,2H3;2*1,3-4H2,2H3;2*1H3,(H,3,4);;/q;;;;;;;;2*+2/p-4
InChIKeyPUEVLPIHGNOBCH-UHFFFAOYSA-J
XLogP12.20
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.82
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
bis(dioctyltin(2+));tetrakis(dodecanoate)
CID 160899989
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
dioctyltin(2+);bis(dodecanoate);hydroxysilane
CID 161145382
dibutyltin(2+);N,N-diethylethanamine;bis(dodecanoate)
CID 159466331
dibutyltin(2+);bis(octadec-9-enoate);tin(4+)
CID 159281027
dodecanoate;tin(2+);acetate
CID 157367656
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890
octadecanoate
CID 3033836

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate?
The IUPAC name of dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate (CID 162006302) is dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate.
What is the SMILES notation for dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate?
The canonical SMILES for dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate is CC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCC[Sn+2]CCCCCCCC.CCCC[Sn+2]CCCC.
What is the InChIKey of dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate?
The InChIKey is PUEVLPIHGNOBCH-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H24O2.2C8H17.2C4H9.2C2H4O2.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-5-7-8-6-4-2;2*1-3-4-2;2*1-2(3)4;;/h2*2-11H2,1H3,(H,13,14);2*1,3-8H2,2H3;2*1,3-4H2,2H3;2*1H3,(H,3,4);;/q;;;;;;;;2*+2/p-4.
What are the key properties of dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate?
dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate has a molecular weight of 1094.82 g/mol, XLogP of 12.20, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate is sourced from PubChem (CID 162006302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).