ethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate

C26H50O4Sn — CID 165180305

IUPACethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(C)=C(/CCCOC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C14H23O4.3C4H9.Sn/c1-6-11(12(15)17-7-2)9-8-10-18-13(16)14(3,4)5;3*1-3-4-2;/h7-10H2,1-5H3;3*1,3-4H2,2H3;
InChIKeyJRPKLEWOQRHTGM-UHFFFAOYSA-N
MW545.39 g/mol
LogP7.62
Rot. Bonds16

About ethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate

ethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate (PubChem CID 165180305) has the molecular formula C26H50O4Sn and a molecular weight of 545.39 g/mol. Its IUPAC name is ethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate.

Molecular Properties

Compound Nameethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate
PubChem CID165180305
Molecular FormulaC26H50O4Sn
Molecular Weight545.39 g/mol
Exact Mass546.27
IUPAC Nameethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(C)=C(/CCCOC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C14H23O4.3C4H9.Sn/c1-6-11(12(15)17-7-2)9-8-10-18-13(16)14(3,4)5;3*1-3-4-2;/h7-10H2,1-5H3;3*1,3-4H2,2H3;
InChIKeyJRPKLEWOQRHTGM-UHFFFAOYSA-N
XLogP7.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.39
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate?
The IUPAC name of ethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate (CID 165180305) is ethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate.
What is the SMILES notation for ethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate?
The canonical SMILES for ethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate is CCCC[Sn](CCCC)(CCCC)/C(C)=C(/CCCOC(=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate?
The InChIKey is JRPKLEWOQRHTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O4.3C4H9.Sn/c1-6-11(12(15)17-7-2)9-8-10-18-13(16)14(3,4)5;3*1-3-4-2;/h7-10H2,1-5H3;3*1,3-4H2,2H3;.
What are the key properties of ethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate?
ethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate has a molecular weight of 545.39 g/mol, XLogP of 7.62, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5-(2,2-dimethylpropanoyloxy)-2-(1-tributylstannylethylidene)pentanoate is sourced from PubChem (CID 165180305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).