diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate

C24H34O5Si — CID 101002395

About diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate

diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate (PubChem CID 101002395) has the molecular formula C24H34O5Si and a molecular weight of 430.62 g/mol. Its IUPAC name is diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate
• PubChem CID: 101002395
• Molecular Formula: C24H34O5Si
• Molecular Weight: 430.62 g/mol
• Exact Mass: 430.22
• IUPAC Name: diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate
• SMILES: C#CC(C/C=C(\O[Si](C)(C)C(C)(C)C)c1ccccc1)(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C24H34O5Si/c1-9-24(21(25)27-10-2,22(26)28-11-3)18-17-20(19-15-13-12-14-16-19)29-30(7,8)23(4,5)6/h1,12-17H,10-11,18H2,2-8H3/b20-17-
• InChIKey: OOFUCHJXZAJIKO-JZJYNLBNSA-N
• XLogP: 5.19
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate?

The IUPAC name of diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate (CID 101002395) is diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate.

What is the SMILES notation for diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate?

The canonical SMILES for diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate is C#CC(C/C=C(\O[Si](C)(C)C(C)(C)C)c1ccccc1)(C(=O)OCC)C(=O)OCC.

What is the InChIKey of diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate?

The InChIKey is OOFUCHJXZAJIKO-JZJYNLBNSA-N. The full InChI is InChI=1S/C24H34O5Si/c1-9-24(21(25)27-10-2,22(26)28-11-3)18-17-20(19-15-13-12-14-16-19)29-30(7,8)23(4,5)6/h1,12-17H,10-11,18H2,2-8H3/b20-17-.

What are the key properties of diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate?

diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate has a molecular weight of 430.62 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-ethynylpropanedioate is sourced from PubChem (CID 101002395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).