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

C34H54O4Sn — CID 10627967

IUPACdimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESC=C(CC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC)c1ccccc1
InChIInChI=1S/C22H27O4.3C4H9.Sn/c1-15(17-10-8-7-9-11-17)12-21(3,4)18-14-22(13-16(18)2,19(23)25-5)20(24)26-6;3*1-3-4-2;/h2,7-11,18H,1,12-14H2,3-6H3;3*1,3-4H2,2H3;
InChIKeyLYNZZRGZTIQKAT-UHFFFAOYSA-N
MW645.51 g/mol
LogP9.17
Rot. Bonds16

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

dimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate (PubChem CID 10627967) has the molecular formula C34H54O4Sn and a molecular weight of 645.51 g/mol. Its IUPAC name is dimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
PubChem CID10627967
Molecular FormulaC34H54O4Sn
Molecular Weight645.51 g/mol
Exact Mass646.30
IUPAC Namedimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESC=C(CC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC)c1ccccc1
InChIInChI=1S/C22H27O4.3C4H9.Sn/c1-15(17-10-8-7-9-11-17)12-21(3,4)18-14-22(13-16(18)2,19(23)25-5)20(24)26-6;3*1-3-4-2;/h2,7-11,18H,1,12-14H2,3-6H3;3*1,3-4H2,2H3;
InChIKeyLYNZZRGZTIQKAT-UHFFFAOYSA-N
XLogP9.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.51
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate (CID 10627967) is dimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate is C=C(CC(C)(C)C1CC(C(=O)OC)(C(=O)OC)C/C1=C\[Sn](CCCC)(CCCC)CCCC)c1ccccc1.
What is the InChIKey of dimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
The InChIKey is LYNZZRGZTIQKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27O4.3C4H9.Sn/c1-15(17-10-8-7-9-11-17)12-21(3,4)18-14-22(13-16(18)2,19(23)25-5)20(24)26-6;3*1-3-4-2;/h2,7-11,18H,1,12-14H2,3-6H3;3*1,3-4H2,2H3;.
What are the key properties of dimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate?
dimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate has a molecular weight of 645.51 g/mol, XLogP of 9.17, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10627967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).