tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane

C23H47IO3Si2 — CID 11295871

About tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane

tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane (PubChem CID 11295871) has the molecular formula C23H47IO3Si2 and a molecular weight of 554.70 g/mol. Its IUPAC name is tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane
• PubChem CID: 11295871
• Molecular Formula: C23H47IO3Si2
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.21
• IUPAC Name: tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane
• SMILES: C/C=C/[C@H](OCOCC[Si](C)(C)C)C(C)(C)[C@H](C/C=C\I)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H47IO3Si2/c1-12-14-20(26-19-25-17-18-28(7,8)9)23(5,6)21(15-13-16-24)27-29(10,11)22(2,3)4/h12-14,16,20-21H,15,17-19H2,1-11H3/b14-12+,16-13-/t20-,21-/m0/s1
• InChIKey: KMVJQUOUHBKDMB-RZLGWGGISA-N
• XLogP: 8.02
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	8.02
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane (CID 11295871) is tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane is C/C=C/[C@H](OCOCC[Si](C)(C)C)C(C)(C)[C@H](C/C=C\I)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane?

The InChIKey is KMVJQUOUHBKDMB-RZLGWGGISA-N. The full InChI is InChI=1S/C23H47IO3Si2/c1-12-14-20(26-19-25-17-18-28(7,8)9)23(5,6)21(15-13-16-24)27-29(10,11)22(2,3)4/h12-14,16,20-21H,15,17-19H2,1-11H3/b14-12+,16-13-/t20-,21-/m0/s1.

What are the key properties of tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane?

tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane has a molecular weight of 554.70 g/mol, XLogP of 8.02, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(E,1S,3S)-1-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane is sourced from PubChem (CID 11295871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).