1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol

C45H83NO2 — CID 70802079

About 1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol

1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol (PubChem CID 70802079) has the molecular formula C45H83NO2 and a molecular weight of 670.16 g/mol. Its IUPAC name is 1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol
• PubChem CID: 70802079
• Molecular Formula: C45H83NO2
• Molecular Weight: 670.16 g/mol
• Exact Mass: 669.64
• IUPAC Name: 1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(COCCCCCCCC/C=C\C/C=C\CCCCC)CN1CCC(O)CC1
• InChI: InChI=1S/C45H83NO2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(42-46-39-37-45(47)38-40-46)43-48-41-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44-45,47H,3-10,15-16,21-43H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
• InChIKey: PJRQXFGCEFCLTJ-MAZCIEHSSA-N
• XLogP: 13.48
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.16
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol?

The IUPAC name of 1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol (CID 70802079) is 1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol.

What is the SMILES notation for 1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol?

The canonical SMILES for 1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol is CCCCC/C=C\C/C=C\CCCCCCCCCC(COCCCCCCCC/C=C\C/C=C\CCCCC)CN1CCC(O)CC1.

What is the InChIKey of 1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol?

The InChIKey is PJRQXFGCEFCLTJ-MAZCIEHSSA-N. The full InChI is InChI=1S/C45H83NO2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(42-46-39-37-45(47)38-40-46)43-48-41-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44-45,47H,3-10,15-16,21-43H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of 1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol?

1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol has a molecular weight of 670.16 g/mol, XLogP of 13.48, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(12Z,15Z)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]henicosa-12,15-dienyl]piperidin-4-ol is sourced from PubChem (CID 70802079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).