[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidine-3-carboxylate

C57H99NO6 — CID 167214201

About [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidine-3-carboxylate

[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidine-3-carboxylate (PubChem CID 167214201) has the molecular formula C57H99NO6 and a molecular weight of 894.42 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] 3-methylpyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidine-3-carboxylate
• PubChem CID: 167214201
• Molecular Formula: C57H99NO6
• Molecular Weight: 894.42 g/mol
• Exact Mass: 893.75
• IUPAC Name: [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidine-3-carboxylate
• SMILES: CC/C=C\CC1C(CC(=O)OCC(COCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC)CCC1OC(=O)C1(C)CCNC1
• InChI: InChI=1S/C57H99NO6/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-38-45-61-48-52(62-46-39-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2)49-63-55(59)47-51-41-42-54(53(51)40-37-10-7-3)64-56(60)57(4)43-44-58-50-57/h10,15-18,21-24,37,51-54,58H,5-9,11-14,19-20,25-36,38-50H2,1-4H3/b17-15-,18-16-,23-21-,24-22-,37-10-
• InChIKey: IWIVFHMQJJCIGT-QGCVGZIMSA-N
• XLogP: 15.24
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.42
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	1
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] 3-methylpyrrolidine-3-carboxylate?

The IUPAC name of [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidine-3-carboxylate (CID 167214201) is [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidine-3-carboxylate.

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] 3-methylpyrrolidine-3-carboxylate?

The canonical SMILES for [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidine-3-carboxylate is CC/C=C\CC1C(CC(=O)OCC(COCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC)CCC1OC(=O)C1(C)CCNC1.

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] 3-methylpyrrolidine-3-carboxylate?

The InChIKey is IWIVFHMQJJCIGT-QGCVGZIMSA-N. The full InChI is InChI=1S/C57H99NO6/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-38-45-61-48-52(62-46-39-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2)49-63-55(59)47-51-41-42-54(53(51)40-37-10-7-3)64-56(60)57(4)43-44-58-50-57/h10,15-18,21-24,37,51-54,58H,5-9,11-14,19-20,25-36,38-50H2,1-4H3/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] 3-methylpyrrolidine-3-carboxylate?

[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidine-3-carboxylate has a molecular weight of 894.42 g/mol, XLogP of 15.24, 42 rotatable bonds, 1 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] 3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 167214201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).