tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate

C25H48O3Si2 — CID 135062687

About tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate

tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate (PubChem CID 135062687) has the molecular formula C25H48O3Si2 and a molecular weight of 452.83 g/mol. Its IUPAC name is tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate.

Molecular Properties

• Compound Name: tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate
• PubChem CID: 135062687
• Molecular Formula: C25H48O3Si2
• Molecular Weight: 452.83 g/mol
• Exact Mass: 452.31
• IUPAC Name: tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate
• SMILES: C=CCOC(=C\C([Si](CC)(CC)CC)[Si](CC)(CC)CC)/C=C/C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H48O3Si2/c1-11-20-27-22(18-19-23(26)28-25(8,9)10)21-24(29(12-2,13-3)14-4)30(15-5,16-6)17-7/h11,18-19,21,24H,1,12-17,20H2,2-10H3/b19-18+,22-21-
• InChIKey: JOSTZTOOODFXPK-BOPQTHABSA-N
• XLogP: 7.90
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.83
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate?

The IUPAC name of tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate (CID 135062687) is tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate.

What is the SMILES notation for tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate?

The canonical SMILES for tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate is C=CCOC(=C\C([Si](CC)(CC)CC)[Si](CC)(CC)CC)/C=C/C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate?

The InChIKey is JOSTZTOOODFXPK-BOPQTHABSA-N. The full InChI is InChI=1S/C25H48O3Si2/c1-11-20-27-22(18-19-23(26)28-25(8,9)10)21-24(29(12-2,13-3)14-4)30(15-5,16-6)17-7/h11,18-19,21,24H,1,12-17,20H2,2-10H3/b19-18+,22-21-.

What are the key properties of tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate?

tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate has a molecular weight of 452.83 g/mol, XLogP of 7.90, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate is sourced from PubChem (CID 135062687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).