2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate

C30H57NO2 — CID 155075784

IUPAC2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C30H57NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)33-30(2,3)28-24-26-31-27-25-28/h11-12,28,31H,4-10,13-27H2,1-3H3/b12-11+
InChIKeyULFPZNMFBIGKNL-VAWYXSNFSA-N
MW463.79 g/mol
LogP8.91
Rot. Bonds21

About 2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate

2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate (PubChem CID 155075784) has the molecular formula C30H57NO2 and a molecular weight of 463.79 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate
PubChem CID155075784
Molecular FormulaC30H57NO2
Molecular Weight463.79 g/mol
Exact Mass463.44
IUPAC Name2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C30H57NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)33-30(2,3)28-24-26-31-27-25-28/h11-12,28,31H,4-10,13-27H2,1-3H3/b12-11+
InChIKeyULFPZNMFBIGKNL-VAWYXSNFSA-N
XLogP8.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.79
LogP ≤ 58.91
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'}

Analyze 2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate (CID 155075784) is 2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC(C)(C)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate?
The InChIKey is ULFPZNMFBIGKNL-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H57NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)33-30(2,3)28-24-26-31-27-25-28/h11-12,28,31H,4-10,13-27H2,1-3H3/b12-11+.
What are the key properties of 2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate?
2-piperidin-4-ylpropan-2-yl (E)-docos-13-enoate has a molecular weight of 463.79 g/mol, XLogP of 8.91, 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 (E)-docos-13-enoate is sourced from PubChem (CID 155075784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).