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

C22H40O4Sn — CID 88746683

IUPACdimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
SMILESCCCCCCCC/C(C(=O)[O-])=C(\CCCCCCCC)C(=O)[O-].C[Sn+2]C
InChIInChI=1S/C20H36O4.2CH3.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;;;/h3-16H2,1-2H3,(H,21,22)(H,23,24);2*1H3;/q;;;+2/p-2/b18-17-;;;
InChIKeyKKBIEQVJDMKQHB-IJRZPAASSA-L
MW487.27 g/mol
LogP4.07
Rot. Bonds16

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

dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate (PubChem CID 88746683) has the molecular formula C22H40O4Sn and a molecular weight of 487.27 g/mol. Its IUPAC name is dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate.

Molecular Properties

Compound Namedimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
PubChem CID88746683
Molecular FormulaC22H40O4Sn
Molecular Weight487.27 g/mol
Exact Mass488.19
IUPAC Namedimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
SMILESCCCCCCCC/C(C(=O)[O-])=C(\CCCCCCCC)C(=O)[O-].C[Sn+2]C
InChIInChI=1S/C20H36O4.2CH3.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;;;/h3-16H2,1-2H3,(H,21,22)(H,23,24);2*1H3;/q;;;+2/p-2/b18-17-;;;
InChIKeyKKBIEQVJDMKQHB-IJRZPAASSA-L
XLogP4.07
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.27
LogP ≤ 54.07
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

dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 22065655
disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate
CID 71508382
disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
CID 88843087
disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
CID 88502480
(Z)-2,3-dioctylbut-2-enedioate;diphenyltin(2+)
CID 22463119
potassium decanoate
CID 23688501
potassium pentadecanoate
CID 23696764
potassium heptanoate
CID 23681741
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
potassium heptadecanoate
CID 23668524
octapotassium;octakis(decanoate)
CID 23617120
sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate
CID 90661368

Frequently Asked Questions

What is the IUPAC name of dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate?
The IUPAC name of dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate (CID 88746683) is dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate.
What is the SMILES notation for dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate?
The canonical SMILES for dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate is CCCCCCCC/C(C(=O)[O-])=C(\CCCCCCCC)C(=O)[O-].C[Sn+2]C.
What is the InChIKey of dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate?
The InChIKey is KKBIEQVJDMKQHB-IJRZPAASSA-L. The full InChI is InChI=1S/C20H36O4.2CH3.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;;;/h3-16H2,1-2H3,(H,21,22)(H,23,24);2*1H3;/q;;;+2/p-2/b18-17-;;;.
What are the key properties of dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate?
dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate has a molecular weight of 487.27 g/mol, XLogP of 4.07, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyltin(2+);(Z)-2,3-dioctylbut-2-enedioate is sourced from PubChem (CID 88746683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).