(Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane

C20H38O4Sn — CID 87234005

IUPAC(Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane
SMILESCCC(C)C(C)CC.CCCC[Sn+2]CCCC.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C8H18.C4H4O4.2C4H9.Sn/c1-5-7(3)8(4)6-2;5-3(6)1-2-4(7)8;2*1-3-4-2;/h7-8H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8);2*1,3-4H2,2H3;/q;;;;+2/p-2/b;2-1-;;;
InChIKeyQVMYZPUFCCNGCX-ZMKTYRQVSA-L
MW461.23 g/mol
LogP3.25
Rot. Bonds11

About (Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane

(Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane (PubChem CID 87234005) has the molecular formula C20H38O4Sn and a molecular weight of 461.23 g/mol. Its IUPAC name is (Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane.

Molecular Properties

Compound Name(Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane
PubChem CID87234005
Molecular FormulaC20H38O4Sn
Molecular Weight461.23 g/mol
Exact Mass462.18
IUPAC Name(Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane
SMILESCCC(C)C(C)CC.CCCC[Sn+2]CCCC.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C8H18.C4H4O4.2C4H9.Sn/c1-5-7(3)8(4)6-2;5-3(6)1-2-4(7)8;2*1-3-4-2;/h7-8H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8);2*1,3-4H2,2H3;/q;;;;+2/p-2/b;2-1-;;;
InChIKeyQVMYZPUFCCNGCX-ZMKTYRQVSA-L
XLogP3.25
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.23
LogP ≤ 53.25
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 (Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane with MolForge

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Related Compounds

dibutyltin(2+);(Z)-4-methoxy-4-oxobut-2-enoate
CID 20838600
bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)
CID 87061345
dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)
CID 173229440
dibutyltin(2+);bis((E)-4-octoxy-4-oxobut-2-enoate)
CID 22930302
dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate)
CID 70430501
dibutyltin(2+);bis(2-sulfanylpropanoate)
CID 53471901
dibutyltin(2+);bis(3,3-diethoxyprop-2-enoate)
CID 159399728
dibutyltin(2+);bis(3-oxobutanoate)
CID 22571283
zinc;dibutyltin(2+);(Z)-4-oxopent-2-en-2-olate
CID 19794979
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
dibutyltin(2+);(Z)-2-octylbut-2-enedioate
CID 159527383
bis(dibutyltin(2+));bis((Z)-2-dodecylbut-2-enedioate)
CID 21466665

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane?
The IUPAC name of (Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane (CID 87234005) is (Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane.
What is the SMILES notation for (Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane?
The canonical SMILES for (Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane is CCC(C)C(C)CC.CCCC[Sn+2]CCCC.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane?
The InChIKey is QVMYZPUFCCNGCX-ZMKTYRQVSA-L. The full InChI is InChI=1S/C8H18.C4H4O4.2C4H9.Sn/c1-5-7(3)8(4)6-2;5-3(6)1-2-4(7)8;2*1-3-4-2;/h7-8H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8);2*1,3-4H2,2H3;/q;;;;+2/p-2/b;2-1-;;;.
What are the key properties of (Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane?
(Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane has a molecular weight of 461.23 g/mol, XLogP of 3.25, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane is sourced from PubChem (CID 87234005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).