dibutyltin(2+);(Z)-2-octylbut-2-enedioate

C20H36O4Sn — CID 159527383

IUPACdibutyltin(2+);(Z)-2-octylbut-2-enedioate
SMILESCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/C12H20O4.2C4H9.Sn/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;2*1-3-4-2;/h9H,2-8H2,1H3,(H,13,14)(H,15,16);2*1,3-4H2,2H3;/q;;;+2/p-2/b10-9-;;;
InChIKeyMCOBUBXZKXKFSQ-BZKIHGKGSA-L
MW459.22 g/mol
LogP3.29
Rot. Bonds15

About dibutyltin(2+);(Z)-2-octylbut-2-enedioate

dibutyltin(2+);(Z)-2-octylbut-2-enedioate (PubChem CID 159527383) has the molecular formula C20H36O4Sn and a molecular weight of 459.22 g/mol. Its IUPAC name is dibutyltin(2+);(Z)-2-octylbut-2-enedioate.

Molecular Properties

Compound Namedibutyltin(2+);(Z)-2-octylbut-2-enedioate
PubChem CID159527383
Molecular FormulaC20H36O4Sn
Molecular Weight459.22 g/mol
Exact Mass460.16
IUPAC Namedibutyltin(2+);(Z)-2-octylbut-2-enedioate
SMILESCCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/C12H20O4.2C4H9.Sn/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;2*1-3-4-2;/h9H,2-8H2,1H3,(H,13,14)(H,15,16);2*1,3-4H2,2H3;/q;;;+2/p-2/b10-9-;;;
InChIKeyMCOBUBXZKXKFSQ-BZKIHGKGSA-L
XLogP3.29
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.22
LogP ≤ 53.29
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'}

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Related Compounds

bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)
CID 21466665
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
dimagnesium bis((Z)-2-decylbut-2-enedioate)
CID 159372540
(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 dibutyltin(2+);(Z)-2-octylbut-2-enedioate?
The IUPAC name of dibutyltin(2+);(Z)-2-octylbut-2-enedioate (CID 159527383) is dibutyltin(2+);(Z)-2-octylbut-2-enedioate.
What is the SMILES notation for dibutyltin(2+);(Z)-2-octylbut-2-enedioate?
The canonical SMILES for dibutyltin(2+);(Z)-2-octylbut-2-enedioate is CCCCCCCC/C(=C/C(=O)[O-])C(=O)[O-].CCCC[Sn+2]CCCC.
What is the InChIKey of dibutyltin(2+);(Z)-2-octylbut-2-enedioate?
The InChIKey is MCOBUBXZKXKFSQ-BZKIHGKGSA-L. The full InChI is InChI=1S/C12H20O4.2C4H9.Sn/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;2*1-3-4-2;/h9H,2-8H2,1H3,(H,13,14)(H,15,16);2*1,3-4H2,2H3;/q;;;+2/p-2/b10-9-;;;.
What are the key properties of dibutyltin(2+);(Z)-2-octylbut-2-enedioate?
dibutyltin(2+);(Z)-2-octylbut-2-enedioate has a molecular weight of 459.22 g/mol, XLogP of 3.29, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);(Z)-2-octylbut-2-enedioate is sourced from PubChem (CID 159527383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).