N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide

C27H55NO3Si — CID 171051958

About N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide

N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide (PubChem CID 171051958) has the molecular formula C27H55NO3Si and a molecular weight of 469.83 g/mol. Its IUPAC name is N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide
• PubChem CID: 171051958
• Molecular Formula: C27H55NO3Si
• Molecular Weight: 469.83 g/mol
• Exact Mass: 469.40
• IUPAC Name: N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](OC)[C@H](CO[Si](C)(C)C(C)(C)C)NC(C)=O
• InChI: InChI=1S/C27H55NO3Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(30-6)25(28-24(2)29)23-31-32(7,8)27(3,4)5/h21-22,25-26H,9-20,23H2,1-8H3,(H,28,29)/b22-21+/t25-,26+/m0/s1
• InChIKey: AOCMZOKIOBRRLM-UGDNBJAPSA-N
• XLogP: 7.79
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.83
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide?

The IUPAC name of N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide (CID 171051958) is N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide.

What is the SMILES notation for N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide?

The canonical SMILES for N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide is CCCCCCCCCCCCC/C=C/[C@@H](OC)[C@H](CO[Si](C)(C)C(C)(C)C)NC(C)=O.

What is the InChIKey of N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide?

The InChIKey is AOCMZOKIOBRRLM-UGDNBJAPSA-N. The full InChI is InChI=1S/C27H55NO3Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(30-6)25(28-24(2)29)23-31-32(7,8)27(3,4)5/h21-22,25-26H,9-20,23H2,1-8H3,(H,28,29)/b22-21+/t25-,26+/m0/s1.

What are the key properties of N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide?

N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide has a molecular weight of 469.83 g/mol, XLogP of 7.79, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoctadec-4-en-2-yl]acetamide is sourced from PubChem (CID 171051958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).