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

C29H52O4Sn — CID 11801403

IUPACdimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESC=C(C)CC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C17H25O4.3C4H9.Sn/c1-11(2)8-16(4,5)13-10-17(9-12(13)3,14(18)20-6)15(19)21-7;3*1-3-4-2;/h3,13H,1,8-10H2,2,4-7H3;3*1,3-4H2,2H3;
InChIKeyUVSBMOOXZIKSEZ-UHFFFAOYSA-N
MW583.44 g/mol
LogP8.04
Rot. Bonds15

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

dimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate (PubChem CID 11801403) has the molecular formula C29H52O4Sn and a molecular weight of 583.44 g/mol. Its IUPAC name is dimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
PubChem CID11801403
Molecular FormulaC29H52O4Sn
Molecular Weight583.44 g/mol
Exact Mass584.29
IUPAC Namedimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESC=C(C)CC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C17H25O4.3C4H9.Sn/c1-11(2)8-16(4,5)13-10-17(9-12(13)3,14(18)20-6)15(19)21-7;3*1-3-4-2;/h3,13H,1,8-10H2,2,4-7H3;3*1,3-4H2,2H3;
InChIKeyUVSBMOOXZIKSEZ-UHFFFAOYSA-N
XLogP8.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.44
LogP ≤ 58.04
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'}

Analyze dimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate with MolForge

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Related Compounds

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 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
dimethyl (2R)-2-ethenylcyclopentane-1,1-dicarboxylate
CID 11085103
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
Dimethyl 2-(3-ethenylidenenonan-2-yl)propanedioate
CID 11312093
dimethyl (3aR,8aS)-7-methyl-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11550727
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate (CID 11801403) is dimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate is C=C(C)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-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The InChIKey is UVSBMOOXZIKSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25O4.3C4H9.Sn/c1-11(2)8-16(4,5)13-10-17(9-12(13)3,14(18)20-6)15(19)21-7;3*1-3-4-2;/h3,13H,1,8-10H2,2,4-7H3;3*1,3-4H2,2H3;.
What are the key properties of dimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
dimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate has a molecular weight of 583.44 g/mol, XLogP of 8.04, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4E)-3-(2,4-dimethylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11801403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).