2-piperidin-4-ylpropan-2-yl icosanoate

C28H55NO2 — CID 155075346

IUPAC2-piperidin-4-ylpropan-2-yl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C28H55NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)31-28(2,3)26-22-24-29-25-23-26/h26,29H,4-25H2,1-3H3
InChIKeyMVBFNSJMZWEEBQ-UHFFFAOYSA-N
MW437.75 g/mol
LogP8.35
Rot. Bonds20

About 2-piperidin-4-ylpropan-2-yl icosanoate

2-piperidin-4-ylpropan-2-yl icosanoate (PubChem CID 155075346) has the molecular formula C28H55NO2 and a molecular weight of 437.75 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl icosanoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl icosanoate
PubChem CID155075346
Molecular FormulaC28H55NO2
Molecular Weight437.75 g/mol
Exact Mass437.42
IUPAC Name2-piperidin-4-ylpropan-2-yl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C28H55NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)31-28(2,3)26-22-24-29-25-23-26/h26,29H,4-25H2,1-3H3
InChIKeyMVBFNSJMZWEEBQ-UHFFFAOYSA-N
XLogP8.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.75
LogP ≤ 58.35
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 2-piperidin-4-ylpropan-2-yl icosanoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl icosanoate (CID 155075346) is 2-piperidin-4-ylpropan-2-yl icosanoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl icosanoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl icosanoate?
The InChIKey is MVBFNSJMZWEEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)31-28(2,3)26-22-24-29-25-23-26/h26,29H,4-25H2,1-3H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl icosanoate?
2-piperidin-4-ylpropan-2-yl icosanoate has a molecular weight of 437.75 g/mol, XLogP of 8.35, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl icosanoate is sourced from PubChem (CID 155075346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).