diethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate

C29H54O4SiSn — CID 12981650

IUPACdiethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate
SMILESC=C(C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\[Sn](CCCC)(CCCC)CCCC)[Si](C)(C)C
InChIInChI=1S/C17H27O4Si.3C4H9.Sn/c1-8-20-15(18)17(16(19)21-9-2)10-12(3)14(11-17)13(4)22(5,6)7;3*1-3-4-2;/h3,14H,4,8-11H2,1-2,5-7H3;3*1,3-4H2,2H3;
InChIKeyXOXWWNQPYLLQLL-UHFFFAOYSA-N
MW613.54 g/mol
LogP8.26
Rot. Bonds16

About diethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate

diethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate (PubChem CID 12981650) has the molecular formula C29H54O4SiSn and a molecular weight of 613.54 g/mol. Its IUPAC name is diethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate
PubChem CID12981650
Molecular FormulaC29H54O4SiSn
Molecular Weight613.54 g/mol
Exact Mass614.28
IUPAC Namediethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate
SMILESC=C(C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\[Sn](CCCC)(CCCC)CCCC)[Si](C)(C)C
InChIInChI=1S/C17H27O4Si.3C4H9.Sn/c1-8-20-15(18)17(16(19)21-9-2)10-12(3)14(11-17)13(4)22(5,6)7;3*1-3-4-2;/h3,14H,4,8-11H2,1-2,5-7H3;3*1,3-4H2,2H3;
InChIKeyXOXWWNQPYLLQLL-UHFFFAOYSA-N
XLogP8.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.54
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
dimethyl (3Z,4Z)-3-(tributylstannylmethylidene)-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 11786432
dimethyl (4Z)-3-methylidene-4-(triethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 101130864
dimethyl (3Z,4Z)-3-(tributylstannylmethylidene)-4-(triethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 164686401
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 11361835
ethyl 2-oxo-1-[(Z)-2-tributylstannyl-3-trimethylsilylprop-2-enyl]cyclopentane-1-carboxylate
CID 15083410
Dimethyl 3-methyl-4-(1-triethylsilylethylidene)cyclopentane-1,1-dicarboxylate
CID 72771884
Dimethyl 3-methylidene-4-(triethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 85378686
dimethyl (4E)-3-(2-methylprop-1-enyl)-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 101256704
dimethyl (4E)-3-prop-1-en-2-yl-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 101546111

Frequently Asked Questions

What is the IUPAC name of diethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate (CID 12981650) is diethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate is C=C(C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\[Sn](CCCC)(CCCC)CCCC)[Si](C)(C)C.
What is the InChIKey of diethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is XOXWWNQPYLLQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27O4Si.3C4H9.Sn/c1-8-20-15(18)17(16(19)21-9-2)10-12(3)14(11-17)13(4)22(5,6)7;3*1-3-4-2;/h3,14H,4,8-11H2,1-2,5-7H3;3*1,3-4H2,2H3;.
What are the key properties of diethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate?
diethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 613.54 g/mol, XLogP of 8.26, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E)-3-(tributylstannylmethylidene)-4-(1-trimethylsilylethenyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 12981650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).