[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate

C39H75NO11Si3 — CID 159611667

About [2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate

[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate (PubChem CID 159611667) has the molecular formula C39H75NO11Si3 and a molecular weight of 818.28 g/mol. Its IUPAC name is [2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate.

Molecular Properties

• Compound Name: [2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate
• PubChem CID: 159611667
• Molecular Formula: C39H75NO11Si3
• Molecular Weight: 818.28 g/mol
• Exact Mass: 817.46
• IUPAC Name: [2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate
• SMILES: C=C(C)C(=O)OCCOC(=O)NCC1(C)CC(CC(=O)OCC(CC)(COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)COC(=O)CCC)CC(C)(C)C1
• InChI: InChI=1S/C39H75NO11Si3/c1-15-18-33(41)48-29-39(16-2,28-45-19-17-22-54(14,50-52(8,9)10)51-53(11,12)13)30-49-34(42)23-32-24-37(5,6)26-38(7,25-32)27-40-36(44)47-21-20-46-35(43)31(3)4/h32H,3,15-30H2,1-2,4-14H3,(H,40,44)
• InChIKey: LRXWKNHZCCTRDC-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.28
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate?

The IUPAC name of [2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate (CID 159611667) is [2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate.

What is the SMILES notation for [2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate?

The canonical SMILES for [2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate is C=C(C)C(=O)OCCOC(=O)NCC1(C)CC(CC(=O)OCC(CC)(COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)COC(=O)CCC)CC(C)(C)C1.

What is the InChIKey of [2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate?

The InChIKey is LRXWKNHZCCTRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75NO11Si3/c1-15-18-33(41)48-29-39(16-2,28-45-19-17-22-54(14,50-52(8,9)10)51-53(11,12)13)30-49-34(42)23-32-24-37(5,6)26-38(7,25-32)27-40-36(44)47-21-20-46-35(43)31(3)4/h32H,3,15-30H2,1-2,4-14H3,(H,40,44).

What are the key properties of [2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate?

[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate has a molecular weight of 818.28 g/mol, XLogP of 8.52, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate is sourced from PubChem (CID 159611667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).