2-piperidin-4-ylpropan-2-yl henicosanoate

C29H57NO2 — CID 155075344

IUPAC2-piperidin-4-ylpropan-2-yl henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C29H57NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)32-29(2,3)27-23-25-30-26-24-27/h27,30H,4-26H2,1-3H3
InChIKeyNTFHAUWJBLNIOS-UHFFFAOYSA-N
MW451.78 g/mol
LogP8.74
Rot. Bonds21

About 2-piperidin-4-ylpropan-2-yl henicosanoate

2-piperidin-4-ylpropan-2-yl henicosanoate (PubChem CID 155075344) has the molecular formula C29H57NO2 and a molecular weight of 451.78 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl henicosanoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl henicosanoate
PubChem CID155075344
Molecular FormulaC29H57NO2
Molecular Weight451.78 g/mol
Exact Mass451.44
IUPAC Name2-piperidin-4-ylpropan-2-yl henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C29H57NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)32-29(2,3)27-23-25-30-26-24-27/h27,30H,4-26H2,1-3H3
InChIKeyNTFHAUWJBLNIOS-UHFFFAOYSA-N
XLogP8.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 58.74
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 henicosanoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl henicosanoate (CID 155075344) is 2-piperidin-4-ylpropan-2-yl henicosanoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl henicosanoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl henicosanoate?
The InChIKey is NTFHAUWJBLNIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)32-29(2,3)27-23-25-30-26-24-27/h27,30H,4-26H2,1-3H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl henicosanoate?
2-piperidin-4-ylpropan-2-yl henicosanoate has a molecular weight of 451.78 g/mol, XLogP of 8.74, 21 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 henicosanoate is sourced from PubChem (CID 155075344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).