5-tributylstannylpentyl benzoate

C24H42O2Sn — CID 11533119

IUPAC5-tributylstannylpentyl benzoate
SMILESCCCC[Sn](CCCC)(CCCC)CCCCCOC(=O)c1ccccc1
InChIInChI=1S/C12H15O2.3C4H9.Sn/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;3*1-3-4-2;/h4-6,8-9H,1-3,7,10H2;3*1,3-4H2,2H3;
InChIKeyRUITZUFQSQMUSJ-UHFFFAOYSA-N
MW481.31 g/mol
LogP7.86
Rot. Bonds16

About 5-tributylstannylpentyl benzoate

5-tributylstannylpentyl benzoate (PubChem CID 11533119) has the molecular formula C24H42O2Sn and a molecular weight of 481.31 g/mol. Its IUPAC name is 5-tributylstannylpentyl benzoate.

Molecular Properties

Compound Name5-tributylstannylpentyl benzoate
PubChem CID11533119
Molecular FormulaC24H42O2Sn
Molecular Weight481.31 g/mol
Exact Mass482.22
IUPAC Name5-tributylstannylpentyl benzoate
SMILESCCCC[Sn](CCCC)(CCCC)CCCCCOC(=O)c1ccccc1
InChIInChI=1S/C12H15O2.3C4H9.Sn/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;3*1-3-4-2;/h4-6,8-9H,1-3,7,10H2;3*1,3-4H2,2H3;
InChIKeyRUITZUFQSQMUSJ-UHFFFAOYSA-N
XLogP7.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.31
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
1,1'-biphenyl;butyl benzoate
CID 67401065
sodium;dodecyl benzoate;benzoate
CID 146467201

Frequently Asked Questions

What is the IUPAC name of 5-tributylstannylpentyl benzoate?
The IUPAC name of 5-tributylstannylpentyl benzoate (CID 11533119) is 5-tributylstannylpentyl benzoate.
What is the SMILES notation for 5-tributylstannylpentyl benzoate?
The canonical SMILES for 5-tributylstannylpentyl benzoate is CCCC[Sn](CCCC)(CCCC)CCCCCOC(=O)c1ccccc1.
What is the InChIKey of 5-tributylstannylpentyl benzoate?
The InChIKey is RUITZUFQSQMUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O2.3C4H9.Sn/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;3*1-3-4-2;/h4-6,8-9H,1-3,7,10H2;3*1,3-4H2,2H3;.
What are the key properties of 5-tributylstannylpentyl benzoate?
5-tributylstannylpentyl benzoate has a molecular weight of 481.31 g/mol, XLogP of 7.86, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tributylstannylpentyl benzoate is sourced from PubChem (CID 11533119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).