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

C25H44O4Sn — CID 10815970

IUPACdimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESC=C(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C13H17O4.3C4H9.Sn/c1-8(2)10-7-13(6-9(10)3,11(14)16-4)12(15)17-5;3*1-3-4-2;/h3,10H,1,6-7H2,2,4-5H3;3*1,3-4H2,2H3;
InChIKeyGPMUNOUBPKGTAZ-UHFFFAOYSA-N
MW527.33 g/mol
LogP6.62
Rot. Bonds13

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

dimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate (PubChem CID 10815970) has the molecular formula C25H44O4Sn and a molecular weight of 527.33 g/mol. Its IUPAC name is dimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
PubChem CID10815970
Molecular FormulaC25H44O4Sn
Molecular Weight527.33 g/mol
Exact Mass528.23
IUPAC Namedimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESC=C(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C13H17O4.3C4H9.Sn/c1-8(2)10-7-13(6-9(10)3,11(14)16-4)12(15)17-5;3*1-3-4-2;/h3,10H,1,6-7H2,2,4-5H3;3*1,3-4H2,2H3;
InChIKeyGPMUNOUBPKGTAZ-UHFFFAOYSA-N
XLogP6.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.33
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 162400790
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
Dimethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11009242
Diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate
CID 135062912
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
dimethyl (4Z)-3-methylidene-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 10696681
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
Dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11957932
dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 15191112
Dimethyl 3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 15664802

Frequently Asked Questions

What is the IUPAC name of dimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate (CID 10815970) is dimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate is C=C(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of dimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The InChIKey is GPMUNOUBPKGTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O4.3C4H9.Sn/c1-8(2)10-7-13(6-9(10)3,11(14)16-4)12(15)17-5;3*1-3-4-2;/h3,10H,1,6-7H2,2,4-5H3;3*1,3-4H2,2H3;.
What are the key properties of dimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
dimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate has a molecular weight of 527.33 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4E)-3-prop-1-en-2-yl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10815970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).