[(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C31H53NO4Si — CID 11699391

About [(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 11699391) has the molecular formula C31H53NO4Si and a molecular weight of 531.85 g/mol. Its IUPAC name is [(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: [(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• PubChem CID: 11699391
• Molecular Formula: C31H53NO4Si
• Molecular Weight: 531.85 g/mol
• Exact Mass: 531.37
• IUPAC Name: [(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• SMILES: CCCCCCCCCCCCC[C@H](/C=C/[Si](C)(C)c1ccccc1)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H53NO4Si/c1-7-8-9-10-11-12-13-14-15-16-18-21-27(24-25-37(5,6)28-22-19-17-20-23-28)35-29(33)26-32-30(34)36-31(2,3)4/h17,19-20,22-25,27H,7-16,18,21,26H2,1-6H3,(H,32,34)/b25-24+/t27-/m1/s1
• InChIKey: BFISAMWGGXSTIX-SOJYZETRSA-N
• XLogP: 7.84
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.85
LogP ≤ 5	7.84
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'}

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The IUPAC name of [(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 11699391) is [(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

What is the SMILES notation for [(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The canonical SMILES for [(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CCCCCCCCCCCCC[C@H](/C=C/[Si](C)(C)c1ccccc1)OC(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of [(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is BFISAMWGGXSTIX-SOJYZETRSA-N. The full InChI is InChI=1S/C31H53NO4Si/c1-7-8-9-10-11-12-13-14-15-16-18-21-27(24-25-37(5,6)28-22-19-17-20-23-28)35-29(33)26-32-30(34)36-31(2,3)4/h17,19-20,22-25,27H,7-16,18,21,26H2,1-6H3,(H,32,34)/b25-24+/t27-/m1/s1.

What are the key properties of [(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

[(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 531.85 g/mol, XLogP of 7.84, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3R)-1-[dimethyl(phenyl)silyl]hexadec-1-en-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 11699391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).