(2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate

C52H90N2O6 — CID 88586181

About (2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate (PubChem CID 88586181) has the molecular formula C52H90N2O6 and a molecular weight of 839.30 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate
• PubChem CID: 88586181
• Molecular Formula: C52H90N2O6
• Molecular Weight: 839.30 g/mol
• Exact Mass: 838.68
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(C)CCCCCC(=O)ON2C(=O)CCC2=O)O1
• InChI: InChI=1S/C52H90N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-43-52(44-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)58-47-48(59-52)42-46-53(3)45-38-34-35-39-51(57)60-54-49(55)40-41-50(54)56/h12-15,18-21,48H,4-11,16-17,22-47H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: VVYUFZJKPJHJIX-QYCRHRGJSA-N
• XLogP: 13.99
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.30
LogP ≤ 5	13.99
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate (CID 88586181) is (2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(C)CCCCCC(=O)ON2C(=O)CCC2=O)O1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate?

The InChIKey is VVYUFZJKPJHJIX-QYCRHRGJSA-N. The full InChI is InChI=1S/C52H90N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-43-52(44-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)58-47-48(59-52)42-46-53(3)45-38-34-35-39-51(57)60-54-49(55)40-41-50(54)56/h12-15,18-21,48H,4-11,16-17,22-47H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate has a molecular weight of 839.30 g/mol, XLogP of 13.99, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate is sourced from PubChem (CID 88586181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).