dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate

C29H49NO4Sn — CID 10841197

IUPACdimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESC=C(C#N)CC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C17H22NO4.3C4H9.Sn/c1-11(10-18)7-16(3,4)13-9-17(8-12(13)2,14(19)21-5)15(20)22-6;3*1-3-4-2;/h2,13H,1,7-9H2,3-6H3;3*1,3-4H2,2H3;
InChIKeyUANQSZVLWJCFPU-UHFFFAOYSA-N
MW594.43 g/mol
LogP7.54
Rot. Bonds15

About dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate

dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate (PubChem CID 10841197) has the molecular formula C29H49NO4Sn and a molecular weight of 594.43 g/mol. Its IUPAC name is dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
PubChem CID10841197
Molecular FormulaC29H49NO4Sn
Molecular Weight594.43 g/mol
Exact Mass595.27
IUPAC Namedimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESC=C(C#N)CC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C17H22NO4.3C4H9.Sn/c1-11(10-18)7-16(3,4)13-9-17(8-12(13)2,14(19)21-5)15(20)22-6;3*1-3-4-2;/h2,13H,1,7-9H2,3-6H3;3*1,3-4H2,2H3;
InChIKeyUANQSZVLWJCFPU-UHFFFAOYSA-N
XLogP7.54
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.43
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 134947951
CID 135013547
CID 135013547
diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 135020956
cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
CID 135043955
Dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate
CID 10555448
dimethyl (4E)-3-propan-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 10720947
dimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 10769359
dimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 10815970
diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 11034086
Diethyl 3-(cyanomethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11140023
dimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 11801403
Diethyl 5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 50900165

Frequently Asked Questions

What is the IUPAC name of dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate (CID 10841197) is dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate is C=C(C#N)CC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The InChIKey is UANQSZVLWJCFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO4.3C4H9.Sn/c1-11(10-18)7-16(3,4)13-9-17(8-12(13)2,14(19)21-5)15(20)22-6;3*1-3-4-2;/h2,13H,1,7-9H2,3-6H3;3*1,3-4H2,2H3;.
What are the key properties of dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate has a molecular weight of 594.43 g/mol, XLogP of 7.54, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10841197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).