butyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate

C26H52O3SiSn — CID 10929752

IUPACbutyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate
SMILESCCCCOC(=O)/C=C/C[C@@H](/C=C/[Sn](CCCC)(CCCC)CCCC)O[Si](C)(C)C
InChIInChI=1S/C14H25O3Si.3C4H9.Sn/c1-6-8-12-16-14(15)11-9-10-13(7-2)17-18(3,4)5;3*1-3-4-2;/h2,7,9,11,13H,6,8,10,12H2,1,3-5H3;3*1,3-4H2,2H3;/b7-2?,11-9+;;;;/t13-;;;;/m1..../s1
InChIKeyAGOOGWMDTRPEAW-SNFHSNRCSA-N
MW559.50 g/mol
LogP8.44
Rot. Bonds19

About butyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate

butyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate (PubChem CID 10929752) has the molecular formula C26H52O3SiSn and a molecular weight of 559.50 g/mol. Its IUPAC name is butyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate.

Molecular Properties

Compound Namebutyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate
PubChem CID10929752
Molecular FormulaC26H52O3SiSn
Molecular Weight559.50 g/mol
Exact Mass560.27
IUPAC Namebutyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate
SMILESCCCCOC(=O)/C=C/C[C@@H](/C=C/[Sn](CCCC)(CCCC)CCCC)O[Si](C)(C)C
InChIInChI=1S/C14H25O3Si.3C4H9.Sn/c1-6-8-12-16-14(15)11-9-10-13(7-2)17-18(3,4)5;3*1-3-4-2;/h2,7,9,11,13H,6,8,10,12H2,1,3-5H3;3*1,3-4H2,2H3;/b7-2?,11-9+;;;;/t13-;;;;/m1..../s1
InChIKeyAGOOGWMDTRPEAW-SNFHSNRCSA-N
XLogP8.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate?
The IUPAC name of butyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate (CID 10929752) is butyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate.
What is the SMILES notation for butyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate?
The canonical SMILES for butyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate is CCCCOC(=O)/C=C/C[C@@H](/C=C/[Sn](CCCC)(CCCC)CCCC)O[Si](C)(C)C.
What is the InChIKey of butyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate?
The InChIKey is AGOOGWMDTRPEAW-SNFHSNRCSA-N. The full InChI is InChI=1S/C14H25O3Si.3C4H9.Sn/c1-6-8-12-16-14(15)11-9-10-13(7-2)17-18(3,4)5;3*1-3-4-2;/h2,7,9,11,13H,6,8,10,12H2,1,3-5H3;3*1,3-4H2,2H3;/b7-2?,11-9+;;;;/t13-;;;;/m1..../s1.
What are the key properties of butyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate?
butyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate has a molecular weight of 559.50 g/mol, XLogP of 8.44, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E,5S,6E)-7-tributylstannyl-5-trimethylsilyloxyhepta-2,6-dienoate is sourced from PubChem (CID 10929752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).