ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate

C21H38O3Si2 — CID 102186021

About ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate

ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate (PubChem CID 102186021) has the molecular formula C21H38O3Si2 and a molecular weight of 394.70 g/mol. Its IUPAC name is ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate
• PubChem CID: 102186021
• Molecular Formula: C21H38O3Si2
• Molecular Weight: 394.70 g/mol
• Exact Mass: 394.24
• IUPAC Name: ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate
• SMILES: CCOC(=O)/C=C1/C=C(CO[Si](C)(C)C(C)(C)C)C=C([Si](C)(C)C)CC1
• InChI: InChI=1S/C21H38O3Si2/c1-10-23-20(22)15-17-11-12-19(25(5,6)7)14-18(13-17)16-24-26(8,9)21(2,3)4/h13-15H,10-12,16H2,1-9H3/b17-15+
• InChIKey: ZMWUYFRXJHZIAD-BMRADRMJSA-N
• XLogP: 6.02
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.70
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate?

The IUPAC name of ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate (CID 102186021) is ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate.

What is the SMILES notation for ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate?

The canonical SMILES for ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate is CCOC(=O)/C=C1/C=C(CO[Si](C)(C)C(C)(C)C)C=C([Si](C)(C)C)CC1.

What is the InChIKey of ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate?

The InChIKey is ZMWUYFRXJHZIAD-BMRADRMJSA-N. The full InChI is InChI=1S/C21H38O3Si2/c1-10-23-20(22)15-17-11-12-19(25(5,6)7)14-18(13-17)16-24-26(8,9)21(2,3)4/h13-15H,10-12,16H2,1-9H3/b17-15+.

What are the key properties of ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate?

ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate has a molecular weight of 394.70 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate is sourced from PubChem (CID 102186021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).