ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate

C28H46N4O8 — CID 11642629

About ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate

ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate (PubChem CID 11642629) has the molecular formula C28H46N4O8 and a molecular weight of 566.70 g/mol. Its IUPAC name is ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate
• PubChem CID: 11642629
• Molecular Formula: C28H46N4O8
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.33
• IUPAC Name: ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate
• SMILES: CCOC(=O)CCC1NC(=O)N(CCCCCCCCCCCCN2C(=O)NC(CCC(=O)OCC)C2=O)C1=O
• InChI: InChI=1S/C28H46N4O8/c1-3-39-23(33)17-15-21-25(35)31(27(37)29-21)19-13-11-9-7-5-6-8-10-12-14-20-32-26(36)22(30-28(32)38)16-18-24(34)40-4-2/h21-22H,3-20H2,1-2H3,(H,29,37)(H,30,38)
• InChIKey: QZXZYSMSSMMBAI-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate?

The IUPAC name of ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate (CID 11642629) is ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate.

What is the SMILES notation for ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate?

The canonical SMILES for ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate is CCOC(=O)CCC1NC(=O)N(CCCCCCCCCCCCN2C(=O)NC(CCC(=O)OCC)C2=O)C1=O.

What is the InChIKey of ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate?

The InChIKey is QZXZYSMSSMMBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O8/c1-3-39-23(33)17-15-21-25(35)31(27(37)29-21)19-13-11-9-7-5-6-8-10-12-14-20-32-26(36)22(30-28(32)38)16-18-24(34)40-4-2/h21-22H,3-20H2,1-2H3,(H,29,37)(H,30,38).

What are the key properties of ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate?

ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate has a molecular weight of 566.70 g/mol, XLogP of 3.41, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate is sourced from PubChem (CID 11642629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).