[3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate

C25H40O3Sn — CID 135007462

IUPAC[3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate
SMILESCCCC[Sn](CCCC)(CCCC)CC(C(=O)OC(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C13H13O3.3C4H9.Sn/c1-9(2)10(3)12(14)16-13(15)11-7-5-4-6-8-11;3*1-3-4-2;/h4-8H,3H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyINEHDJIOUNMRAP-UHFFFAOYSA-N
MW507.30 g/mol
LogP7.56
Rot. Bonds13

About [3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate

[3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate (PubChem CID 135007462) has the molecular formula C25H40O3Sn and a molecular weight of 507.30 g/mol. Its IUPAC name is [3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate.

Molecular Properties

Compound Name[3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate
PubChem CID135007462
Molecular FormulaC25H40O3Sn
Molecular Weight507.30 g/mol
Exact Mass508.20
IUPAC Name[3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate
SMILESCCCC[Sn](CCCC)(CCCC)CC(C(=O)OC(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C13H13O3.3C4H9.Sn/c1-9(2)10(3)12(14)16-13(15)11-7-5-4-6-8-11;3*1-3-4-2;/h4-8H,3H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyINEHDJIOUNMRAP-UHFFFAOYSA-N
XLogP7.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.30
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-tributylstannylpentyl benzoate
CID 11533119
3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one
CID 11272149
benzoyl benzoate;butyl acetate
CID 174908131
[[benzoyloxy(dibutyl)stannyl]oxy-dibutylstannyl] benzoate
CID 16705135
iron;2-oxopropanoyl benzoate
CID 174449626
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
methyl benzoate;pentane
CID 142510193
CID 162308474
CID 162308474
(111C)butyl benzoate
CID 11994383
non-1-en-2-yl benzoate
CID 18421349
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate?
The IUPAC name of [3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate (CID 135007462) is [3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate.
What is the SMILES notation for [3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate?
The canonical SMILES for [3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate is CCCC[Sn](CCCC)(CCCC)CC(C(=O)OC(=O)c1ccccc1)=C(C)C.
What is the InChIKey of [3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate?
The InChIKey is INEHDJIOUNMRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O3.3C4H9.Sn/c1-9(2)10(3)12(14)16-13(15)11-7-5-4-6-8-11;3*1-3-4-2;/h4-8H,3H2,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of [3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate?
[3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate has a molecular weight of 507.30 g/mol, XLogP of 7.56, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(tributylstannylmethyl)but-2-enoyl] benzoate is sourced from PubChem (CID 135007462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).