2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate

C26H49NO2 — CID 155075748

IUPAC2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C26H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)29-26(2,3)24-20-22-27-23-21-24/h11-12,24,27H,4-10,13-23H2,1-3H3/b12-11+
InChIKeyMAHHSACVZQCLMU-VAWYXSNFSA-N
MW407.68 g/mol
LogP7.35
Rot. Bonds17

About 2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate

2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate (PubChem CID 155075748) has the molecular formula C26H49NO2 and a molecular weight of 407.68 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate
PubChem CID155075748
Molecular FormulaC26H49NO2
Molecular Weight407.68 g/mol
Exact Mass407.38
IUPAC Name2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C26H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)29-26(2,3)24-20-22-27-23-21-24/h11-12,24,27H,4-10,13-23H2,1-3H3/b12-11+
InChIKeyMAHHSACVZQCLMU-VAWYXSNFSA-N
XLogP7.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.68
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate (CID 155075748) is 2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC(C)(C)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate?
The InChIKey is MAHHSACVZQCLMU-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)29-26(2,3)24-20-22-27-23-21-24/h11-12,24,27H,4-10,13-23H2,1-3H3/b12-11+.
What are the key properties of 2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate?
2-piperidin-4-ylpropan-2-yl (E)-octadec-9-enoate has a molecular weight of 407.68 g/mol, XLogP of 7.35, 17 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 (E)-octadec-9-enoate is sourced from PubChem (CID 155075748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).