[(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate

C44H89NO4 — CID 126747742

About [(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate

[(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate (PubChem CID 126747742) has the molecular formula C44H89NO4 and a molecular weight of 696.20 g/mol. Its IUPAC name is [(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate.

Molecular Properties

• Compound Name: [(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate
• PubChem CID: 126747742
• Molecular Formula: C44H89NO4
• Molecular Weight: 696.20 g/mol
• Exact Mass: 695.68
• IUPAC Name: [(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](CCOC(=O)NCCC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H89NO4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47-42-43(37-41-49-44(46)45-38-6-3)48-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h43H,4-42H2,1-3H3,(H,45,46)/t43-/m0/s1
• InChIKey: KNBLUDYWYCVBPM-QLKFWGTOSA-N
• XLogP: 14.44
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 42
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.20
LogP ≤ 5	14.44
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 [(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate?

The IUPAC name of [(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate (CID 126747742) is [(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate.

What is the SMILES notation for [(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate?

The canonical SMILES for [(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate is CCCCCCCCCCCCCCCCCCOC[C@H](CCOC(=O)NCCC)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate?

The InChIKey is KNBLUDYWYCVBPM-QLKFWGTOSA-N. The full InChI is InChI=1S/C44H89NO4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47-42-43(37-41-49-44(46)45-38-6-3)48-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h43H,4-42H2,1-3H3,(H,45,46)/t43-/m0/s1.

What are the key properties of [(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate?

[(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate has a molecular weight of 696.20 g/mol, XLogP of 14.44, 42 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate is sourced from PubChem (CID 126747742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).