methyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate

C23H44O3Sn — CID 10885413

IUPACmethyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate
SMILESCCCC[Sn](CCCC)(CCCC)C(CC(=O)OC)CC1CCCCC1=O
InChIInChI=1S/C11H17O3.3C4H9.Sn/c1-14-11(13)8-4-6-9-5-2-3-7-10(9)12;3*1-3-4-2;/h4,9H,2-3,5-8H2,1H3;3*1,3-4H2,2H3;
InChIKeyHGQRJDAMJBJSIV-UHFFFAOYSA-N
MW487.31 g/mol
LogP6.92
Rot. Bonds14

About methyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate

methyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate (PubChem CID 10885413) has the molecular formula C23H44O3Sn and a molecular weight of 487.31 g/mol. Its IUPAC name is methyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate.

Molecular Properties

Compound Namemethyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate
PubChem CID10885413
Molecular FormulaC23H44O3Sn
Molecular Weight487.31 g/mol
Exact Mass488.23
IUPAC Namemethyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate
SMILESCCCC[Sn](CCCC)(CCCC)C(CC(=O)OC)CC1CCCCC1=O
InChIInChI=1S/C11H17O3.3C4H9.Sn/c1-14-11(13)8-4-6-9-5-2-3-7-10(9)12;3*1-3-4-2;/h4,9H,2-3,5-8H2,1H3;3*1,3-4H2,2H3;
InChIKeyHGQRJDAMJBJSIV-UHFFFAOYSA-N
XLogP6.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.31
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate?
The IUPAC name of methyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate (CID 10885413) is methyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate.
What is the SMILES notation for methyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate?
The canonical SMILES for methyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate is CCCC[Sn](CCCC)(CCCC)C(CC(=O)OC)CC1CCCCC1=O.
What is the InChIKey of methyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate?
The InChIKey is HGQRJDAMJBJSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O3.3C4H9.Sn/c1-14-11(13)8-4-6-9-5-2-3-7-10(9)12;3*1-3-4-2;/h4,9H,2-3,5-8H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of methyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate?
methyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate has a molecular weight of 487.31 g/mol, XLogP of 6.92, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxocyclohexyl)-3-tributylstannylbutanoate is sourced from PubChem (CID 10885413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).