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

C59H103NO6 — CID 166495392

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

[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpiperidine-3-carboxylate (PubChem CID 166495392) has the molecular formula C59H103NO6 and a molecular weight of 922.47 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] 1,3-dimethylpiperidine-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] 1,3-dimethylpiperidine-3-carboxylate
• PubChem CID: 166495392
• Molecular Formula: C59H103NO6
• Molecular Weight: 922.47 g/mol
• Exact Mass: 921.78
• IUPAC Name: [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpiperidine-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)CCCN(C)C1
• InChI: InChI=1S/C59H103NO6/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-39-47-63-50-54(64-48-40-37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2)51-65-57(61)49-53-43-44-56(55(53)42-38-11-8-3)66-58(62)59(4)45-41-46-60(5)52-59/h11,16-19,22-25,38,53-56H,6-10,12-15,20-21,26-37,39-52H2,1-5H3/b18-16-,19-17-,24-22-,25-23-,38-11-
• InChIKey: CTNZGYXCSSODHV-WELQKYSFSA-N
• XLogP: 15.97
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.47
LogP ≤ 5	15.97
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] 1,3-dimethylpiperidine-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] 1,3-dimethylpiperidine-3-carboxylate (CID 166495392) is [3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpiperidine-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] 1,3-dimethylpiperidine-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] 1,3-dimethylpiperidine-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)CCCN(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] 1,3-dimethylpiperidine-3-carboxylate?

The InChIKey is CTNZGYXCSSODHV-WELQKYSFSA-N. The full InChI is InChI=1S/C59H103NO6/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-39-47-63-50-54(64-48-40-37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2)51-65-57(61)49-53-43-44-56(55(53)42-38-11-8-3)66-58(62)59(4)45-41-46-60(5)52-59/h11,16-19,22-25,38,53-56H,6-10,12-15,20-21,26-37,39-52H2,1-5H3/b18-16-,19-17-,24-22-,25-23-,38-11-.

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] 1,3-dimethylpiperidine-3-carboxylate?

[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpiperidine-3-carboxylate has a molecular weight of 922.47 g/mol, XLogP of 15.97, 42 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] 1,3-dimethylpiperidine-3-carboxylate is sourced from PubChem (CID 166495392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).