[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

C48H86N2O6 — CID 146280093

About [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 146280093) has the molecular formula C48H86N2O6 and a molecular weight of 787.22 g/mol. Its IUPAC name is [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 146280093
• Molecular Formula: C48H86N2O6
• Molecular Weight: 787.22 g/mol
• Exact Mass: 786.65
• IUPAC Name: [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCN1CCN(C)CC1)COC(O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C48H86N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-46(51)54-42-45(44-56-48(53)36-37-50-40-38-49(3)39-41-50)43-55-47(52)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,45-46,51H,4-11,16-17,22-44H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: KWWROBGTECZEBW-QYCRHRGJSA-N
• XLogP: 11.29
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.22
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 146280093) is [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCN1CCN(C)CC1)COC(O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is KWWROBGTECZEBW-QYCRHRGJSA-N. The full InChI is InChI=1S/C48H86N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-46(51)54-42-45(44-56-48(53)36-37-50-40-38-49(3)39-41-50)43-55-47(52)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,45-46,51H,4-11,16-17,22-44H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 787.22 g/mol, XLogP of 11.29, 38 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 146280093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).