diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate

C20H31IO4Si — CID 134887251

About diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate

diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate (PubChem CID 134887251) has the molecular formula C20H31IO4Si and a molecular weight of 490.45 g/mol. Its IUPAC name is diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
• PubChem CID: 134887251
• Molecular Formula: C20H31IO4Si
• Molecular Weight: 490.45 g/mol
• Exact Mass: 490.10
• IUPAC Name: diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
• SMILES: C=CCC/C(I)=C/CC(CC#C[Si](C)(C)C)(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C20H31IO4Si/c1-7-10-12-17(21)13-15-20(18(22)24-8-2,19(23)25-9-3)14-11-16-26(4,5)6/h7,13H,1,8-10,12,14-15H2,2-6H3/b17-13-
• InChIKey: LQJAFDAJKNBGOK-LGMDPLHJSA-N
• XLogP: 5.05
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.45
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?

The IUPAC name of diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate (CID 134887251) is diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate.

What is the SMILES notation for diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?

The canonical SMILES for diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate is C=CCC/C(I)=C/CC(CC#C[Si](C)(C)C)(C(=O)OCC)C(=O)OCC.

What is the InChIKey of diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?

The InChIKey is LQJAFDAJKNBGOK-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H31IO4Si/c1-7-10-12-17(21)13-15-20(18(22)24-8-2,19(23)25-9-3)14-11-16-26(4,5)6/h7,13H,1,8-10,12,14-15H2,2-6H3/b17-13-.

What are the key properties of diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?

diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate has a molecular weight of 490.45 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate is sourced from PubChem (CID 134887251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).