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

C28H50O4Sn — CID 10769359

IUPACdimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESC=CCC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H23O4.3C4H9.Sn/c1-7-8-15(3,4)12-10-16(9-11(12)2,13(17)19-5)14(18)20-6;3*1-3-4-2;/h2,7,12H,1,8-10H2,3-6H3;3*1,3-4H2,2H3;
InChIKeyQGROSQREOLZHRK-UHFFFAOYSA-N
MW569.42 g/mol
LogP7.65
Rot. Bonds15

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

dimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate (PubChem CID 10769359) has the molecular formula C28H50O4Sn and a molecular weight of 569.42 g/mol. Its IUPAC name is dimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
PubChem CID10769359
Molecular FormulaC28H50O4Sn
Molecular Weight569.42 g/mol
Exact Mass570.27
IUPAC Namedimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESC=CCC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H23O4.3C4H9.Sn/c1-7-8-15(3,4)12-10-16(9-11(12)2,13(17)19-5)14(18)20-6;3*1-3-4-2;/h2,7,12H,1,8-10H2,3-6H3;3*1,3-4H2,2H3;
InChIKeyQGROSQREOLZHRK-UHFFFAOYSA-N
XLogP7.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.42
LogP ≤ 57.65
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

Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11043232
dimethyl (2R)-2-ethenylcyclopentane-1,1-dicarboxylate
CID 11085103
methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
CID 11160714
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
dimethyl (3aR,8aS)-7-methyl-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11550727

Frequently Asked Questions

What is the IUPAC name of dimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate (CID 10769359) is dimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate is C=CCC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of dimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The InChIKey is QGROSQREOLZHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O4.3C4H9.Sn/c1-7-8-15(3,4)12-10-16(9-11(12)2,13(17)19-5)14(18)20-6;3*1-3-4-2;/h2,7,12H,1,8-10H2,3-6H3;3*1,3-4H2,2H3;.
What are the key properties of dimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
dimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate has a molecular weight of 569.42 g/mol, XLogP of 7.65, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4E)-3-(2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10769359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).