3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol

C17H26O2Si — CID 11197049

IUPAC3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol
SMILESC#C[C@@H](Cc1cc(C)cc(O)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H26O2Si/c1-8-16(19-20(6,7)17(3,4)5)12-14-9-13(2)10-15(18)11-14/h1,9-11,16,18H,12H2,2-7H3/t16-/m0/s1
InChIKeyZPNFTYAPUXOSMK-INIZCTEOSA-N
MW290.48 g/mol
LogP4.27
Rot. Bonds4

About 3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol

3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol (PubChem CID 11197049) has the molecular formula C17H26O2Si and a molecular weight of 290.48 g/mol. Its IUPAC name is 3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol.

Molecular Properties

Compound Name3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol
PubChem CID11197049
Molecular FormulaC17H26O2Si
Molecular Weight290.48 g/mol
Exact Mass290.17
IUPAC Name3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol
SMILESC#C[C@@H](Cc1cc(C)cc(O)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H26O2Si/c1-8-16(19-20(6,7)17(3,4)5)12-14-9-13(2)10-15(18)11-14/h1,9-11,16,18H,12H2,2-7H3/t16-/m0/s1
InChIKeyZPNFTYAPUXOSMK-INIZCTEOSA-N
XLogP4.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol?
The IUPAC name of 3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol (CID 11197049) is 3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol.
What is the SMILES notation for 3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol?
The canonical SMILES for 3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol is C#C[C@@H](Cc1cc(C)cc(O)c1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol?
The InChIKey is ZPNFTYAPUXOSMK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26O2Si/c1-8-16(19-20(6,7)17(3,4)5)12-14-9-13(2)10-15(18)11-14/h1,9-11,16,18H,12H2,2-7H3/t16-/m0/s1.
What are the key properties of 3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol?
3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol has a molecular weight of 290.48 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-5-methylphenol is sourced from PubChem (CID 11197049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).