2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate

C51H103NO6 — CID 146204794

About 2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate

2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate (PubChem CID 146204794) has the molecular formula C51H103NO6 and a molecular weight of 826.39 g/mol. Its IUPAC name is 2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: 2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate
• PubChem CID: 146204794
• Molecular Formula: C51H103NO6
• Molecular Weight: 826.39 g/mol
• Exact Mass: 825.78
• IUPAC Name: 2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCCOC(C)(C)COC(C)(C)C)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H103NO6/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42-54-45-48(46-56-49(53)52-41-40-44-57-51(6,7)47-58-50(3,4)5)55-43-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h48H,8-47H2,1-7H3,(H,52,53)
• InChIKey: MQKPIYRRDXGNEK-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.39
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate?

The IUPAC name of 2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate (CID 146204794) is 2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate.

What is the SMILES notation for 2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate?

The canonical SMILES for 2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate is CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCCOC(C)(C)COC(C)(C)C)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate?

The InChIKey is MQKPIYRRDXGNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H103NO6/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42-54-45-48(46-56-49(53)52-41-40-44-57-51(6,7)47-58-50(3,4)5)55-43-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h48H,8-47H2,1-7H3,(H,52,53).

What are the key properties of 2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate?

2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate has a molecular weight of 826.39 g/mol, XLogP of 15.64, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate is sourced from PubChem (CID 146204794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).