bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)

C48H88O8Sn2 — CID 21466665

IUPACbis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)
SMILESCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCC[Sn+2]CCCC.CCCC[Sn+2]CCCC
InChIInChI=1S/2C16H28O4.4C4H9.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;4*1-3-4-2;;/h2*13H,2-12H2,1H3,(H,17,18)(H,19,20);4*1,3-4H2,2H3;;/q;;;;;;2*+2/p-4/b2*14-13-;;;;;;
InChIKeyFZOCORZWZKCTIY-OMYRXAJTSA-J
MW1030.65 g/mol
LogP9.70
Rot. Bonds38

About bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)

bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate) (PubChem CID 21466665) has the molecular formula C48H88O8Sn2 and a molecular weight of 1030.65 g/mol. Its IUPAC name is bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate).

Molecular Properties

Compound Namebis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)
PubChem CID21466665
Molecular FormulaC48H88O8Sn2
Molecular Weight1030.65 g/mol
Exact Mass1032.45
IUPAC Namebis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)
SMILESCCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCC[Sn+2]CCCC.CCCC[Sn+2]CCCC
InChIInChI=1S/2C16H28O4.4C4H9.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;4*1-3-4-2;;/h2*13H,2-12H2,1H3,(H,17,18)(H,19,20);4*1,3-4H2,2H3;;/q;;;;;;2*+2/p-4/b2*14-13-;;;;;;
InChIKeyFZOCORZWZKCTIY-OMYRXAJTSA-J
XLogP9.70
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.65
LogP ≤ 59.70
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+);(Z)-2-octylbut-2-enedioate
CID 159527383
dimagnesium bis((Z)-2-decylbut-2-enedioate)
CID 159372540
strontium (Z)-2-dodecylbut-2-enedioate
CID 140979264
calcium (E)-2-octadecylbut-2-enedioate
CID 174675129
dimagnesium bis((Z)-2-nonylbut-2-enedioate)
CID 158045623
magnesium (Z)-2-dodecylbut-2-enedioate
CID 140979262
disodium;(Z)-2-octadecylbut-2-enedioate
CID 87072722
dicalcium bis((Z)-2-octadecylbut-2-enedioate)
CID 158633058
(E)-2-butylbut-2-enedioate
CID 135080629
dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 22065655
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
dibutyltin(2+);bis(octadecanoate);tin(4+)
CID 159975771

Frequently Asked Questions

What is the IUPAC name of bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)?
The IUPAC name of bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate) (CID 21466665) is bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate).
What is the SMILES notation for bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)?
The canonical SMILES for bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate) is CCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCCCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCC[Sn+2]CCCC.CCCC[Sn+2]CCCC.
What is the InChIKey of bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)?
The InChIKey is FZOCORZWZKCTIY-OMYRXAJTSA-J. The full InChI is InChI=1S/2C16H28O4.4C4H9.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;4*1-3-4-2;;/h2*13H,2-12H2,1H3,(H,17,18)(H,19,20);4*1,3-4H2,2H3;;/q;;;;;;2*+2/p-4/b2*14-13-;;;;;;.
What are the key properties of bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)?
bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate) has a molecular weight of 1030.65 g/mol, XLogP of 9.70, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate) is sourced from PubChem (CID 21466665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).