[(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate

C23H46O3Sn — CID 15642395

IUPAC[(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate
SMILESCCCC[Sn](/C=C/[C@@H](O)CCCOC(=O)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C11H19O3.3C4H9.Sn/c1-5-9(12)7-6-8-14-10(13)11(2,3)4;3*1-3-4-2;/h1,5,9,12H,6-8H2,2-4H3;3*1,3-4H2,2H3;/t9-;;;;/m1..../s1
InChIKeyJFHBCYBEBHLZDP-RASHCQHBSA-N
MW489.33 g/mol
LogP6.66
Rot. Bonds15

About [(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate

[(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate (PubChem CID 15642395) has the molecular formula C23H46O3Sn and a molecular weight of 489.33 g/mol. Its IUPAC name is [(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate
PubChem CID15642395
Molecular FormulaC23H46O3Sn
Molecular Weight489.33 g/mol
Exact Mass490.25
IUPAC Name[(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate
SMILESCCCC[Sn](/C=C/[C@@H](O)CCCOC(=O)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C11H19O3.3C4H9.Sn/c1-5-9(12)7-6-8-14-10(13)11(2,3)4;3*1-3-4-2;/h1,5,9,12H,6-8H2,2-4H3;3*1,3-4H2,2H3;/t9-;;;;/m1..../s1
InChIKeyJFHBCYBEBHLZDP-RASHCQHBSA-N
XLogP6.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.33
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate (CID 15642395) is [(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate is CCCC[Sn](/C=C/[C@@H](O)CCCOC(=O)C(C)(C)C)(CCCC)CCCC.
What is the InChIKey of [(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate?
The InChIKey is JFHBCYBEBHLZDP-RASHCQHBSA-N. The full InChI is InChI=1S/C11H19O3.3C4H9.Sn/c1-5-9(12)7-6-8-14-10(13)11(2,3)4;3*1-3-4-2;/h1,5,9,12H,6-8H2,2-4H3;3*1,3-4H2,2H3;/t9-;;;;/m1..../s1.
What are the key properties of [(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate?
[(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate has a molecular weight of 489.33 g/mol, XLogP of 6.66, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-4-hydroxy-6-tributylstannylhex-5-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 15642395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).