tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane

C20H42O3Si2 — CID 100947825

About tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane

tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane (PubChem CID 100947825) has the molecular formula C20H42O3Si2 and a molecular weight of 386.73 g/mol. Its IUPAC name is tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane
• PubChem CID: 100947825
• Molecular Formula: C20H42O3Si2
• Molecular Weight: 386.73 g/mol
• Exact Mass: 386.27
• IUPAC Name: tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane
• SMILES: CCOC(OCC)C(=C\[Si](C)(C)C)/C=C/CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C20H42O3Si2/c1-11-21-19(22-12-2)18(17-24(6,7)8)15-13-14-16-23-25(9,10)20(3,4)5/h13,15,17,19H,11-12,14,16H2,1-10H3/b15-13+,18-17-
• InChIKey: QRYGMGKKSQEWFG-CELSGOLJSA-N
• XLogP: 6.16
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.73
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane (CID 100947825) is tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane is CCOC(OCC)C(=C\[Si](C)(C)C)/C=C/CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane?

The InChIKey is QRYGMGKKSQEWFG-CELSGOLJSA-N. The full InChI is InChI=1S/C20H42O3Si2/c1-11-21-19(22-12-2)18(17-24(6,7)8)15-13-14-16-23-25(9,10)20(3,4)5/h13,15,17,19H,11-12,14,16H2,1-10H3/b15-13+,18-17-.

What are the key properties of tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane?

tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane has a molecular weight of 386.73 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3E,5Z)-5-(diethoxymethyl)-6-trimethylsilylhexa-3,5-dienoxy]-dimethylsilane is sourced from PubChem (CID 100947825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).