tert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane

C16H31IO3Si — CID 90174177

IUPACtert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane
SMILESCCOC(O[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1)C(C)I
InChIInChI=1S/C16H31IO3Si/c1-8-18-15(12(2)17)19-13-9-10-14(11-13)20-21(6,7)16(3,4)5/h9-10,12-15H,8,11H2,1-7H3/t12?,13-,14+,15?/m0/s1
InChIKeyBRJCUZPJJJVRFM-RAFNIBEQSA-N
MW426.41 g/mol
LogP4.91
Rot. Bonds7

About tert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane

tert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane (PubChem CID 90174177) has the molecular formula C16H31IO3Si and a molecular weight of 426.41 g/mol. Its IUPAC name is tert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane
PubChem CID90174177
Molecular FormulaC16H31IO3Si
Molecular Weight426.41 g/mol
Exact Mass426.11
IUPAC Nametert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane
SMILESCCOC(O[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1)C(C)I
InChIInChI=1S/C16H31IO3Si/c1-8-18-15(12(2)17)19-13-9-10-14(11-13)20-21(6,7)16(3,4)5/h9-10,12-15H,8,11H2,1-7H3/t12?,13-,14+,15?/m0/s1
InChIKeyBRJCUZPJJJVRFM-RAFNIBEQSA-N
XLogP4.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}

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Related Compounds

tert-butyl-[(1S,2S)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane
CID 10527623
tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane
CID 10551589
tert-butyl-[(1S,2S)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane
CID 10672370
tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane
CID 10743343
tert-butyl-[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane
CID 13829788
tert-butyl-[1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodopropoxy]-dimethylsilane
CID 134879160
tert-butyl-[1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane
CID 134879161
tert-butyl-[(1S,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane
CID 164674789
[(1S,4R)-4-(2-bromo-1-ethoxyethoxy)cyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 11849278
Tert-butyl-dimethyl-[4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxysilane
CID 12692810
tert-butyl-[(4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane
CID 174081953
tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane
CID 11158058

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane (CID 90174177) is tert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane is CCOC(O[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1)C(C)I.
What is the InChIKey of tert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane?
The InChIKey is BRJCUZPJJJVRFM-RAFNIBEQSA-N. The full InChI is InChI=1S/C16H31IO3Si/c1-8-18-15(12(2)17)19-13-9-10-14(11-13)20-21(6,7)16(3,4)5/h9-10,12-15H,8,11H2,1-7H3/t12?,13-,14+,15?/m0/s1.
What are the key properties of tert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane?
tert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane has a molecular weight of 426.41 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,4R)-4-(1-ethoxy-2-iodopropoxy)cyclopent-2-en-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 90174177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).