tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde

C51H65F3N4O17 — CID 167705202

About tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde

tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 167705202) has the molecular formula C51H65F3N4O17 and a molecular weight of 1063.09 g/mol. Its IUPAC name is tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 167705202
• Molecular Formula: C51H65F3N4O17
• Molecular Weight: 1063.09 g/mol
• Exact Mass: 1062.43
• IUPAC Name: tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.CC(C)(C)OC(=O)CCOCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)CCOCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=CC(F)(F)F
• InChI: InChI=1S/C26H34N2O8.C22H26N2O8.C2HF3O.CH4/c1-26(2,3)36-21(30)13-16-34-14-6-4-5-7-15-35-19-10-8-9-17-22(19)25(33)28(24(17)32)18-11-12-20(29)27-23(18)31;25-17-9-8-15(20(28)23-17)24-21(29)14-6-5-7-16(19(14)22(24)30)32-12-4-2-1-3-11-31-13-10-18(26)27;3-2(4,5)1-6;/h8-10,18H,4-7,11-16H2,1-3H3,(H,27,29,31);5-7,15H,1-4,8-13H2,(H,26,27)(H,23,25,28);1H;1H4
• InChIKey: YZSBFYDZCNUFBB-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 284.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.09
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde (CID 167705202) is tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde is C.CC(C)(C)OC(=O)CCOCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)CCOCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is YZSBFYDZCNUFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O8.C22H26N2O8.C2HF3O.CH4/c1-26(2,3)36-21(30)13-16-34-14-6-4-5-7-15-35-19-10-8-9-17-22(19)25(33)28(24(17)32)18-11-12-20(29)27-23(18)31;25-17-9-8-15(20(28)23-17)24-21(29)14-6-5-7-16(19(14)22(24)30)32-12-4-2-1-3-11-31-13-10-18(26)27;3-2(4,5)1-6;/h8-10,18H,4-7,11-16H2,1-3H3,(H,27,29,31);5-7,15H,1-4,8-13H2,(H,26,27)(H,23,25,28);1H;1H4.

What are the key properties of tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde?

tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1063.09 g/mol, XLogP of 5.68, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167705202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).