2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

C58H102N2O6 — CID 166495658

About 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (PubChem CID 166495658) has the molecular formula C58H102N2O6 and a molecular weight of 923.46 g/mol. Its IUPAC name is 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• PubChem CID: 166495658
• Molecular Formula: C58H102N2O6
• Molecular Weight: 923.46 g/mol
• Exact Mass: 922.77
• IUPAC Name: 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• SMILES: CC/C=C\CC1C(CC(=O)OCC(COCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC)CCC1OC(=O)CN1CCN(C)CC1
• InChI: InChI=1S/C58H102N2O6/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-38-47-63-51-54(64-48-39-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2)52-65-57(61)49-53-41-42-56(55(53)40-37-10-7-3)66-58(62)50-60-45-43-59(4)44-46-60/h10,15-18,21-24,37,53-56H,5-9,11-14,19-20,25-36,38-52H2,1-4H3/b17-15-,18-16-,23-21-,24-22-,37-10-
• InChIKey: MKQUFUODYQMETD-QGCVGZIMSA-N
• XLogP: 14.49
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.46
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The IUPAC name of 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (CID 166495658) is 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

What is the SMILES notation for 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The canonical SMILES for 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is CC/C=C\CC1C(CC(=O)OCC(COCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC)CCC1OC(=O)CN1CCN(C)CC1.

What is the InChIKey of 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The InChIKey is MKQUFUODYQMETD-QGCVGZIMSA-N. The full InChI is InChI=1S/C58H102N2O6/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-38-47-63-51-54(64-48-39-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2)52-65-57(61)49-53-41-42-56(55(53)40-37-10-7-3)66-58(62)50-60-45-43-59(4)44-46-60/h10,15-18,21-24,37,53-56H,5-9,11-14,19-20,25-36,38-52H2,1-4H3/b17-15-,18-16-,23-21-,24-22-,37-10-.

What are the key properties of 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate has a molecular weight of 923.46 g/mol, XLogP of 14.49, 43 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 166495658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).