(Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+)

C32H44O4Sn — CID 22463119

IUPAC(Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+)
SMILESCCCCCCCC/C(C(=O)[O-])=C(\CCCCCCCC)C(=O)[O-].c1ccc([Sn+2]c2ccccc2)cc1
InChIInChI=1S/C20H36O4.2C6H5.Sn/c1-3-5-7-9-11-13-15-17(19(21)22)18(20(23)24)16-14-12-10-8-6-4-2;2*1-2-4-6-5-3-1;/h3-16H2,1-2H3,(H,21,22)(H,23,24);2*1-5H;/q;;;+2/p-2/b18-17-;;;
InChIKeyWDHFTXQGVYXFMQ-IJRZPAASSA-L
MW611.41 g/mol
LogP4.63
Rot. Bonds18

About (Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+)

(Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+) (PubChem CID 22463119) has the molecular formula C32H44O4Sn and a molecular weight of 611.41 g/mol. Its IUPAC name is (Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+).

Molecular Properties

Compound Name(Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+)
PubChem CID22463119
Molecular FormulaC32H44O4Sn
Molecular Weight611.41 g/mol
Exact Mass612.23
IUPAC Name(Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+)
SMILESCCCCCCCC/C(C(=O)[O-])=C(\CCCCCCCC)C(=O)[O-].c1ccc([Sn+2]c2ccccc2)cc1
InChIInChI=1S/C20H36O4.2C6H5.Sn/c1-3-5-7-9-11-13-15-17(19(21)22)18(20(23)24)16-14-12-10-8-6-4-2;2*1-2-4-6-5-3-1;/h3-16H2,1-2H3,(H,21,22)(H,23,24);2*1-5H;/q;;;+2/p-2/b18-17-;;;
InChIKeyWDHFTXQGVYXFMQ-IJRZPAASSA-L
XLogP4.63
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.41
LogP ≤ 54.63
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)-2,3-dioctylbut-2-enedioate;diphenyltin(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diphenyltin(2+);bis(octadec-9-enoate)
CID 159227048
dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 88746683
dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 22065655
2-benzhydrylidenedecanoic acid
CID 174668181
heptanoate;triphenylsulfanium
CID 87067214
decanoate;phenylmercury(1+)
CID 70457724
phenylazanium;undecanoate
CID 139301589
sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate
CID 90661368
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
1,1'-biphenyl;heptadecan-9-one
CID 19613965
1-phenylheptadecan-1-one
CID 577626
disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate
CID 71508382

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+)?
The IUPAC name of (Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+) (CID 22463119) is (Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+).
What is the SMILES notation for (Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+)?
The canonical SMILES for (Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+) is CCCCCCCC/C(C(=O)[O-])=C(\CCCCCCCC)C(=O)[O-].c1ccc([Sn+2]c2ccccc2)cc1.
What is the InChIKey of (Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+)?
The InChIKey is WDHFTXQGVYXFMQ-IJRZPAASSA-L. The full InChI is InChI=1S/C20H36O4.2C6H5.Sn/c1-3-5-7-9-11-13-15-17(19(21)22)18(20(23)24)16-14-12-10-8-6-4-2;2*1-2-4-6-5-3-1;/h3-16H2,1-2H3,(H,21,22)(H,23,24);2*1-5H;/q;;;+2/p-2/b18-17-;;;.
What are the key properties of (Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+)?
(Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+) has a molecular weight of 611.41 g/mol, XLogP of 4.63, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+) is sourced from PubChem (CID 22463119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).