3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione

C33H64N2O12 — CID 159367854

About 3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione

3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione (PubChem CID 159367854) has the molecular formula C33H64N2O12 and a molecular weight of 680.88 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione
• PubChem CID: 159367854
• Molecular Formula: C33H64N2O12
• Molecular Weight: 680.88 g/mol
• Exact Mass: 680.45
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione
• SMILES: C.C.C.C.C.C.COCCOCC(COCCCC(=O)CCN1C(=O)C=CC1=O)COCCOC.O=C(O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C20H33NO8.C7H7NO4.6CH4/c1-25-10-12-28-15-17(16-29-13-11-26-2)14-27-9-3-4-18(22)7-8-21-19(23)5-6-20(21)24;9-5-1-2-6(10)8(5)4-3-7(11)12;;;;;;/h5-6,17H,3-4,7-16H2,1-2H3;1-2H,3-4H2,(H,11,12);6*1H4
• InChIKey: LJIYQDPJKPEBLJ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 175.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.88
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione (CID 159367854) is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione is C.C.C.C.C.C.COCCOCC(COCCCC(=O)CCN1C(=O)C=CC1=O)COCCOC.O=C(O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione?

The InChIKey is LJIYQDPJKPEBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO8.C7H7NO4.6CH4/c1-25-10-12-28-15-17(16-29-13-11-26-2)14-27-9-3-4-18(22)7-8-21-19(23)5-6-20(21)24;9-5-1-2-6(10)8(5)4-3-7(11)12;;;;;;/h5-6,17H,3-4,7-16H2,1-2H3;1-2H,3-4H2,(H,11,12);6*1H4.

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione?

3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione has a molecular weight of 680.88 g/mol, XLogP of 3.81, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 159367854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).