[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate

C66H119NO8 — CID 172639517

About [2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate

[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate (PubChem CID 172639517) has the molecular formula C66H119NO8 and a molecular weight of 1054.68 g/mol. Its IUPAC name is [2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
• PubChem CID: 172639517
• Molecular Formula: C66H119NO8
• Molecular Weight: 1054.68 g/mol
• Exact Mass: 1053.89
• IUPAC Name: [2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCN1CCCC1
• InChI: InChI=1S/C66H119NO8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-51-62(68)72-58-66(61-75-65(71)54-57-67-55-49-50-56-67,59-73-63(69)52-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-74-64(70)53-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-61H2,1-3H3/b28-25-,29-26-,30-27-
• InChIKey: FEPXFPMVSSEPFK-IUPFWZBJSA-N
• XLogP: 18.74
• TPSA: 108.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 56
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.68
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate?

The IUPAC name of [2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate (CID 172639517) is [2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate?

The canonical SMILES for [2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCN1CCCC1.

What is the InChIKey of [2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate?

The InChIKey is FEPXFPMVSSEPFK-IUPFWZBJSA-N. The full InChI is InChI=1S/C66H119NO8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-51-62(68)72-58-66(61-75-65(71)54-57-67-55-49-50-56-67,59-73-63(69)52-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-74-64(70)53-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-61H2,1-3H3/b28-25-,29-26-,30-27-.

What are the key properties of [2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate?

[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate has a molecular weight of 1054.68 g/mol, XLogP of 18.74, 56 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 172639517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).