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

C27H53NO4Sn — CID 10674636

IUPAC[3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCCCC[Sn](/C=C/CCC(OCOC)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C15H26NO4.3C4H9.Sn/c1-5-6-7-14(19-11-18-4)13-10-16(3)9-8-15(13)20-12(2)17;3*1-3-4-2;/h1,5,13-15H,6-11H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyCPBQPNDMBXTHOF-UHFFFAOYSA-N
MW574.44 g/mol
LogP6.58
Rot. Bonds18

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

[3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate (PubChem CID 10674636) has the molecular formula C27H53NO4Sn and a molecular weight of 574.44 g/mol. Its IUPAC name is [3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
PubChem CID10674636
Molecular FormulaC27H53NO4Sn
Molecular Weight574.44 g/mol
Exact Mass575.30
IUPAC Name[3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCCCC[Sn](/C=C/CCC(OCOC)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C15H26NO4.3C4H9.Sn/c1-5-6-7-14(19-11-18-4)13-10-16(3)9-8-15(13)20-12(2)17;3*1-3-4-2;/h1,5,13-15H,6-11H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyCPBQPNDMBXTHOF-UHFFFAOYSA-N
XLogP6.58
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.44
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The IUPAC name of [3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate (CID 10674636) is [3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate.
What is the SMILES notation for [3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The canonical SMILES for [3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate is CCCC[Sn](/C=C/CCC(OCOC)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC.
What is the InChIKey of [3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The InChIKey is CPBQPNDMBXTHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26NO4.3C4H9.Sn/c1-5-6-7-14(19-11-18-4)13-10-16(3)9-8-15(13)20-12(2)17;3*1-3-4-2;/h1,5,13-15H,6-11H2,2-4H3;3*1,3-4H2,2H3;.
What are the key properties of [3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
[3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate has a molecular weight of 574.44 g/mol, XLogP of 6.58, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 10674636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).