12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid

C27H35N3O8 — CID 168679816

About 12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid

12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid (PubChem CID 168679816) has the molecular formula C27H35N3O8 and a molecular weight of 529.59 g/mol. Its IUPAC name is 12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid.

Molecular Properties

• Compound Name: 12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid
• PubChem CID: 168679816
• Molecular Formula: C27H35N3O8
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.24
• IUPAC Name: 12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C27H35N3O8/c31-21-15-14-19(25(35)29-21)30-26(36)18-11-10-12-20(24(18)27(30)37)38-17-22(32)28-16-9-7-5-3-1-2-4-6-8-13-23(33)34/h10-12,19H,1-9,13-17H2,(H,28,32)(H,33,34)(H,29,31,35)
• InChIKey: CSYVEJMBYGPRAJ-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 159.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid?

The IUPAC name of 12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid (CID 168679816) is 12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid.

What is the SMILES notation for 12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid?

The canonical SMILES for 12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid is O=C(O)CCCCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid?

The InChIKey is CSYVEJMBYGPRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O8/c31-21-15-14-19(25(35)29-21)30-26(36)18-11-10-12-20(24(18)27(30)37)38-17-22(32)28-16-9-7-5-3-1-2-4-6-8-13-23(33)34/h10-12,19H,1-9,13-17H2,(H,28,32)(H,33,34)(H,29,31,35).

What are the key properties of 12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid?

12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid has a molecular weight of 529.59 g/mol, XLogP of 2.57, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid is sourced from PubChem (CID 168679816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).