2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate

C52H105NO6 — CID 138458679

About 2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate

2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate (PubChem CID 138458679) has the molecular formula C52H105NO6 and a molecular weight of 840.41 g/mol. Its IUPAC name is 2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: 2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
• PubChem CID: 138458679
• Molecular Formula: C52H105NO6
• Molecular Weight: 840.41 g/mol
• Exact Mass: 839.79
• IUPAC Name: 2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCCOC(C)(C)CCOC(C)(C)C)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H105NO6/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-55-47-49(48-57-50(54)53-42-40-45-59-52(6,7)41-46-58-51(3,4)5)56-44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h49H,8-48H2,1-7H3,(H,53,54)
• InChIKey: AMRACNKMDMORNM-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.41
LogP ≤ 5	16.03
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-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate?

The IUPAC name of 2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate (CID 138458679) is 2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate.

What is the SMILES notation for 2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate?

The canonical SMILES for 2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate is CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCCOC(C)(C)CCOC(C)(C)C)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate?

The InChIKey is AMRACNKMDMORNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H105NO6/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-55-47-49(48-57-50(54)53-42-40-45-59-52(6,7)41-46-58-51(3,4)5)56-44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h49H,8-48H2,1-7H3,(H,53,54).

What are the key properties of 2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate?

2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate has a molecular weight of 840.41 g/mol, XLogP of 16.03, 47 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-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate is sourced from PubChem (CID 138458679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).