[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate

C58H101NO6 — CID 166495533

About [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate

[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate (PubChem CID 166495533) has the molecular formula C58H101NO6 and a molecular weight of 908.45 g/mol. Its IUPAC name is [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate.

Molecular Properties

• Compound Name: [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate
• PubChem CID: 166495533
• Molecular Formula: C58H101NO6
• Molecular Weight: 908.45 g/mol
• Exact Mass: 907.76
• IUPAC Name: [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)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)CC1CCN(C)C1
• InChI: InChI=1S/C58H101NO6/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-38-45-62-50-54(63-46-39-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2)51-64-57(60)48-53-41-42-56(55(53)40-37-10-7-3)65-58(61)47-52-43-44-59(4)49-52/h10,15-18,21-24,37,52-56H,5-9,11-14,19-20,25-36,38-51H2,1-4H3/b17-15-,18-16-,23-21-,24-22-,37-10-
• InChIKey: ZHEHGFVOBYQWDI-QGCVGZIMSA-N
• XLogP: 15.58
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.45
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate?

The IUPAC name of [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate (CID 166495533) is [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate.

What is the SMILES notation for [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate?

The canonical SMILES for [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)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)CC1CCN(C)C1.

What is the InChIKey of [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate?

The InChIKey is ZHEHGFVOBYQWDI-QGCVGZIMSA-N. The full InChI is InChI=1S/C58H101NO6/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-38-45-62-50-54(63-46-39-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2)51-64-57(60)48-53-41-42-56(55(53)40-37-10-7-3)65-58(61)47-52-43-44-59(4)49-52/h10,15-18,21-24,37,52-56H,5-9,11-14,19-20,25-36,38-51H2,1-4H3/b17-15-,18-16-,23-21-,24-22-,37-10-.

What are the key properties of [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate?

[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate has a molecular weight of 908.45 g/mol, XLogP of 15.58, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate is sourced from PubChem (CID 166495533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).