ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate

C25H48O3Si2 — CID 135062670

About ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate

ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate (PubChem CID 135062670) has the molecular formula C25H48O3Si2 and a molecular weight of 452.83 g/mol. Its IUPAC name is ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate
• PubChem CID: 135062670
• Molecular Formula: C25H48O3Si2
• Molecular Weight: 452.83 g/mol
• Exact Mass: 452.31
• IUPAC Name: ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate
• SMILES: C=C(CC)COC(=C\C([Si](CC)(CC)CC)[Si](CC)(CC)CC)/C=C/C(=O)OCC
• InChI: InChI=1S/C25H48O3Si2/c1-10-22(9)21-28-23(18-19-24(26)27-11-2)20-25(29(12-3,13-4)14-5)30(15-6,16-7)17-8/h18-20,25H,9-17,21H2,1-8H3/b19-18+,23-20-
• InChIKey: XSXOBTZYIUJARJ-BMUZNATDSA-N
• XLogP: 7.90
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• 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 ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate?

The IUPAC name of ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate (CID 135062670) is ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate?

The canonical SMILES for ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate is C=C(CC)COC(=C\C([Si](CC)(CC)CC)[Si](CC)(CC)CC)/C=C/C(=O)OCC.

What is the InChIKey of ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate?

The InChIKey is XSXOBTZYIUJARJ-BMUZNATDSA-N. The full InChI is InChI=1S/C25H48O3Si2/c1-10-22(9)21-28-23(18-19-24(26)27-11-2)20-25(29(12-3,13-4)14-5)30(15-6,16-7)17-8/h18-20,25H,9-17,21H2,1-8H3/b19-18+,23-20-.

What are the key properties of ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate?

ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate has a molecular weight of 452.83 g/mol, XLogP of 7.90, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4Z)-4-(2-methylidenebutoxy)-6,6-bis(triethylsilyl)hexa-2,4-dienoate is sourced from PubChem (CID 135062670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).