[2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate

C29H40N2O9 — CID 163952566

About [2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate

[2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate (PubChem CID 163952566) has the molecular formula C29H40N2O9 and a molecular weight of 560.64 g/mol. Its IUPAC name is [2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate.

Molecular Properties

• Compound Name: [2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate
• PubChem CID: 163952566
• Molecular Formula: C29H40N2O9
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.27
• IUPAC Name: [2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate
• SMILES: CC(C)(C)C(=O)C(C)(COC(=O)CN1C(=O)C=C(C(C)(C)C)C1=O)COC(=O)CN1C(=O)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C29H40N2O9/c1-26(2,3)17-11-19(32)30(23(17)36)13-21(34)39-15-29(10,25(38)28(7,8)9)16-40-22(35)14-31-20(33)12-18(24(31)37)27(4,5)6/h11-12H,13-16H2,1-10H3
• InChIKey: IJVUORHSOMLNGO-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 144.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate?

The IUPAC name of [2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate (CID 163952566) is [2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate.

What is the SMILES notation for [2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate?

The canonical SMILES for [2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate is CC(C)(C)C(=O)C(C)(COC(=O)CN1C(=O)C=C(C(C)(C)C)C1=O)COC(=O)CN1C(=O)C=C(C(C)(C)C)C1=O.

What is the InChIKey of [2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate?

The InChIKey is IJVUORHSOMLNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O9/c1-26(2,3)17-11-19(32)30(23(17)36)13-21(34)39-15-29(10,25(38)28(7,8)9)16-40-22(35)14-31-20(33)12-18(24(31)37)27(4,5)6/h11-12H,13-16H2,1-10H3.

What are the key properties of [2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate?

[2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate has a molecular weight of 560.64 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2,4,4-trimethyl-3-oxopentyl] 2-(3-tert-butyl-2,5-dioxopyrrol-1-yl)acetate is sourced from PubChem (CID 163952566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).