[3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate

C26H51NO3Sn — CID 18674816

IUPAC[3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCCCC[Sn](/C=C/CCC(OC)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C14H24NO3.3C4H9.Sn/c1-5-6-7-13(17-4)12-10-15(3)9-8-14(12)18-11(2)16;3*1-3-4-2;/h1,5,12-14H,6-10H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyDYLXBXPZTJEORN-UHFFFAOYSA-N
MW544.41 g/mol
LogP6.61
Rot. Bonds16

About [3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate

[3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate (PubChem CID 18674816) has the molecular formula C26H51NO3Sn and a molecular weight of 544.41 g/mol. Its IUPAC name is [3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
PubChem CID18674816
Molecular FormulaC26H51NO3Sn
Molecular Weight544.41 g/mol
Exact Mass545.29
IUPAC Name[3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCCCC[Sn](/C=C/CCC(OC)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C14H24NO3.3C4H9.Sn/c1-5-6-7-13(17-4)12-10-15(3)9-8-14(12)18-11(2)16;3*1-3-4-2;/h1,5,12-14H,6-10H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyDYLXBXPZTJEORN-UHFFFAOYSA-N
XLogP6.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.41
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The IUPAC name of [3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate (CID 18674816) is [3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate.
What is the SMILES notation for [3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The canonical SMILES for [3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate is CCCC[Sn](/C=C/CCC(OC)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC.
What is the InChIKey of [3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The InChIKey is DYLXBXPZTJEORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO3.3C4H9.Sn/c1-5-6-7-13(17-4)12-10-15(3)9-8-14(12)18-11(2)16;3*1-3-4-2;/h1,5,12-14H,6-10H2,2-4H3;3*1,3-4H2,2H3;.
What are the key properties of [3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
[3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate has a molecular weight of 544.41 g/mol, XLogP of 6.61, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 18674816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).