nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate

C42H85NO4 — CID 142542973

About nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate

nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate (PubChem CID 142542973) has the molecular formula C42H85NO4 and a molecular weight of 668.15 g/mol. Its IUPAC name is nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
• PubChem CID: 142542973
• Molecular Formula: C42H85NO4
• Molecular Weight: 668.15 g/mol
• Exact Mass: 667.65
• IUPAC Name: nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
• SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)NCCCOC(C)(C)CCOC(C)(C)C
• InChI: InChI=1S/C42H85NO4/c1-8-10-12-14-16-18-20-22-24-26-28-30-33-39(34-31-29-27-25-23-21-19-17-15-13-11-9-2)47-40(44)43-36-32-37-46-42(6,7)35-38-45-41(3,4)5/h39H,8-38H2,1-7H3,(H,43,44)
• InChIKey: GNUSNIPBFYTRJA-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.15
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate?

The IUPAC name of nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate (CID 142542973) is nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate.

What is the SMILES notation for nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate?

The canonical SMILES for nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)NCCCOC(C)(C)CCOC(C)(C)C.

What is the InChIKey of nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate?

The InChIKey is GNUSNIPBFYTRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H85NO4/c1-8-10-12-14-16-18-20-22-24-26-28-30-33-39(34-31-29-27-25-23-21-19-17-15-13-11-9-2)47-40(44)43-36-32-37-46-42(6,7)35-38-45-41(3,4)5/h39H,8-38H2,1-7H3,(H,43,44).

What are the key properties of nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate?

nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate has a molecular weight of 668.15 g/mol, XLogP of 13.65, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate is sourced from PubChem (CID 142542973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).