2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate

C39H79NO6 — CID 130218296

About 2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate

2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate (PubChem CID 130218296) has the molecular formula C39H79NO6 and a molecular weight of 658.06 g/mol. Its IUPAC name is 2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate.

Molecular Properties

• Compound Name: 2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate
• PubChem CID: 130218296
• Molecular Formula: C39H79NO6
• Molecular Weight: 658.06 g/mol
• Exact Mass: 657.59
• IUPAC Name: 2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate
• SMILES: CCCCCCCCCCCCCCOCC(COC(=O)NCCCOC(C)(C)CO)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H79NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-43-34-37(35-45-38(42)40-30-29-33-46-39(3,4)36-41)44-32-28-26-24-22-20-18-16-14-12-10-8-6-2/h37,41H,5-36H2,1-4H3,(H,40,42)
• InChIKey: NKQPPWYMOAYCDD-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.06
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	2
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-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate?

The IUPAC name of 2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate (CID 130218296) is 2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate.

What is the SMILES notation for 2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate?

The canonical SMILES for 2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate is CCCCCCCCCCCCCCOCC(COC(=O)NCCCOC(C)(C)CO)OCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate?

The InChIKey is NKQPPWYMOAYCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-43-34-37(35-45-38(42)40-30-29-33-46-39(3,4)36-41)44-32-28-26-24-22-20-18-16-14-12-10-8-6-2/h37,41H,5-36H2,1-4H3,(H,40,42).

What are the key properties of 2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate?

2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate has a molecular weight of 658.06 g/mol, XLogP of 10.69, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate is sourced from PubChem (CID 130218296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).