[3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate

C52H100N2O11 — CID 143615360

About [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate

[3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 143615360) has the molecular formula C52H100N2O11 and a molecular weight of 929.37 g/mol. Its IUPAC name is [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate
• PubChem CID: 143615360
• Molecular Formula: C52H100N2O11
• Molecular Weight: 929.37 g/mol
• Exact Mass: 928.73
• IUPAC Name: [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)NCCOCCOCCNC(=O)OC(C)(C)CCO)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H100N2O11/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48(56)62-45-47(64-49(57)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)46-63-50(58)53-38-41-60-43-44-61-42-39-54-51(59)65-52(3,4)37-40-55/h47,55H,5-46H2,1-4H3,(H,53,58)(H,54,59)
• InChIKey: SBQDLQVEJCCLKK-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 167.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.37
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate?

The IUPAC name of [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate (CID 143615360) is [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate.

What is the SMILES notation for [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate?

The canonical SMILES for [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)NCCOCCOCCNC(=O)OC(C)(C)CCO)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate?

The InChIKey is SBQDLQVEJCCLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100N2O11/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48(56)62-45-47(64-49(57)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)46-63-50(58)53-38-41-60-43-44-61-42-39-54-51(59)65-52(3,4)37-40-55/h47,55H,5-46H2,1-4H3,(H,53,58)(H,54,59).

What are the key properties of [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate?

[3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 929.37 g/mol, XLogP of 12.61, 49 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 143615360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).