[3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane

C17H26O3Si — CID 173188384

IUPAC[3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane
SMILESC#CCOc1ccc(OCC(O[SiH](C)C)C(C)(C)C)cc1
InChIInChI=1S/C17H26O3Si/c1-7-12-18-14-8-10-15(11-9-14)19-13-16(17(2,3)4)20-21(5)6/h1,8-11,16,21H,12-13H2,2-6H3
InChIKeyCXAHRWZFKCSYHO-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.49
Rot. Bonds7

About [3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane

[3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane (PubChem CID 173188384) has the molecular formula C17H26O3Si and a molecular weight of 306.48 g/mol. Its IUPAC name is [3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Name[3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane
PubChem CID173188384
Molecular FormulaC17H26O3Si
Molecular Weight306.48 g/mol
Exact Mass306.17
IUPAC Name[3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane
SMILESC#CCOc1ccc(OCC(O[SiH](C)C)C(C)(C)C)cc1
InChIInChI=1S/C17H26O3Si/c1-7-12-18-14-8-10-15(11-9-14)19-13-16(17(2,3)4)20-21(5)6/h1,8-11,16,21H,12-13H2,2-6H3
InChIKeyCXAHRWZFKCSYHO-UHFFFAOYSA-N
XLogP3.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane?
The IUPAC name of [3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane (CID 173188384) is [3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane.
What is the SMILES notation for [3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane?
The canonical SMILES for [3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane is C#CCOc1ccc(OCC(O[SiH](C)C)C(C)(C)C)cc1.
What is the InChIKey of [3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane?
The InChIKey is CXAHRWZFKCSYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3Si/c1-7-12-18-14-8-10-15(11-9-14)19-13-16(17(2,3)4)20-21(5)6/h1,8-11,16,21H,12-13H2,2-6H3.
What are the key properties of [3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane?
[3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane has a molecular weight of 306.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-1-(4-prop-2-ynoxyphenoxy)butan-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 173188384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).