tert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane

C21H38OSi — CID 10882222

IUPACtert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane
SMILESC#CCC[C@H]1C[C@H](CC(C)(C)CO[Si](C)(C)C(C)(C)C)C=C1C
InChIInChI=1S/C21H38OSi/c1-10-11-12-19-14-18(13-17(19)2)15-21(6,7)16-22-23(8,9)20(3,4)5/h1,13,18-19H,11-12,14-16H2,2-9H3/t18-,19+/m1/s1
InChIKeyMDYYAQDZHIHXME-MOPGFXCFSA-N
MW334.62 g/mol
LogP6.42
Rot. Bonds7

About tert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane

tert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane (PubChem CID 10882222) has the molecular formula C21H38OSi and a molecular weight of 334.62 g/mol. Its IUPAC name is tert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane
PubChem CID10882222
Molecular FormulaC21H38OSi
Molecular Weight334.62 g/mol
Exact Mass334.27
IUPAC Nametert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane
SMILESC#CCC[C@H]1C[C@H](CC(C)(C)CO[Si](C)(C)C(C)(C)C)C=C1C
InChIInChI=1S/C21H38OSi/c1-10-11-12-19-14-18(13-17(19)2)15-21(6,7)16-22-23(8,9)20(3,4)5/h1,13,18-19H,11-12,14-16H2,2-9H3/t18-,19+/m1/s1
InChIKeyMDYYAQDZHIHXME-MOPGFXCFSA-N
XLogP6.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.62
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane (CID 10882222) is tert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane is C#CCC[C@H]1C[C@H](CC(C)(C)CO[Si](C)(C)C(C)(C)C)C=C1C.
What is the InChIKey of tert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane?
The InChIKey is MDYYAQDZHIHXME-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H38OSi/c1-10-11-12-19-14-18(13-17(19)2)15-21(6,7)16-22-23(8,9)20(3,4)5/h1,13,18-19H,11-12,14-16H2,2-9H3/t18-,19+/m1/s1.
What are the key properties of tert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane?
tert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane has a molecular weight of 334.62 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(1R,4S)-4-but-3-ynyl-3-methylcyclopent-2-en-1-yl]-2,2-dimethylpropoxy]-dimethylsilane is sourced from PubChem (CID 10882222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).