methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate

C32H55NO4Si — CID 134866328

About methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate

methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate (PubChem CID 134866328) has the molecular formula C32H55NO4Si and a molecular weight of 545.88 g/mol. Its IUPAC name is methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate.

Molecular Properties

• Compound Name: methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate
• PubChem CID: 134866328
• Molecular Formula: C32H55NO4Si
• Molecular Weight: 545.88 g/mol
• Exact Mass: 545.39
• IUPAC Name: methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)[Si](C)(C)c1ccccc1
• InChI: InChI=1S/C32H55NO4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(38(6,7)27-24-21-20-22-25-27)29(30(34)36-5)33-31(35)37-32(2,3)4/h20-26,28-29H,8-19H2,1-7H3,(H,33,35)/b26-23+/t28-,29+/m0/s1
• InChIKey: UCMZHRHWBQEQDP-OXWCEQHFSA-N
• XLogP: 8.30
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.88
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate?

The IUPAC name of methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate (CID 134866328) is methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate.

What is the SMILES notation for methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate?

The canonical SMILES for methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate is CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)[Si](C)(C)c1ccccc1.

What is the InChIKey of methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate?

The InChIKey is UCMZHRHWBQEQDP-OXWCEQHFSA-N. The full InChI is InChI=1S/C32H55NO4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(38(6,7)27-24-21-20-22-25-27)29(30(34)36-5)33-31(35)37-32(2,3)4/h20-26,28-29H,8-19H2,1-7H3,(H,33,35)/b26-23+/t28-,29+/m0/s1.

What are the key properties of methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate?

methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate has a molecular weight of 545.88 g/mol, XLogP of 8.30, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoate is sourced from PubChem (CID 134866328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).