2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate

C49H99NO6 — CID 134276588

About 2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate

2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate (PubChem CID 134276588) has the molecular formula C49H99NO6 and a molecular weight of 798.33 g/mol. Its IUPAC name is 2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: 2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate
• PubChem CID: 134276588
• Molecular Formula: C49H99NO6
• Molecular Weight: 798.33 g/mol
• Exact Mass: 797.75
• IUPAC Name: 2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCC(C)(C)OCC(C)OC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H99NO6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-53-44-47(45-55-48(51)50-40-39-49(4,5)56-43-46(3)52-6)54-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h46-47H,7-45H2,1-6H3,(H,50,51)
• InChIKey: RMWXNZQBLBIALI-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.33
LogP ≤ 5	14.86
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-methoxypropoxy)-3-methylbutyl]carbamate?

The IUPAC name of 2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate (CID 134276588) is 2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate.

What is the SMILES notation for 2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate?

The canonical SMILES for 2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate is CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCC(C)(C)OCC(C)OC)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate?

The InChIKey is RMWXNZQBLBIALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H99NO6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-53-44-47(45-55-48(51)50-40-39-49(4,5)56-43-46(3)52-6)54-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h46-47H,7-45H2,1-6H3,(H,50,51).

What are the key properties of 2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate?

2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate has a molecular weight of 798.33 g/mol, XLogP of 14.86, 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-methoxypropoxy)-3-methylbutyl]carbamate is sourced from PubChem (CID 134276588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).