[4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane

C18H31BrOSi — CID 66890979

IUPAC[4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(C#CCBr)C1(CC2CC2)CCC1
InChIInChI=1S/C18H31BrOSi/c1-17(2,3)21(4,5)20-16(8-6-13-19)18(11-7-12-18)14-15-9-10-15/h15-16H,7,9-14H2,1-5H3
InChIKeyYYSLUJWUKZCWEO-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.75
Rot. Bonds5

About [4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane

[4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane (PubChem CID 66890979) has the molecular formula C18H31BrOSi and a molecular weight of 371.44 g/mol. Its IUPAC name is [4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane
PubChem CID66890979
Molecular FormulaC18H31BrOSi
Molecular Weight371.44 g/mol
Exact Mass370.13
IUPAC Name[4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(C#CCBr)C1(CC2CC2)CCC1
InChIInChI=1S/C18H31BrOSi/c1-17(2,3)21(4,5)20-16(8-6-13-19)18(11-7-12-18)14-15-9-10-15/h15-16H,7,9-14H2,1-5H3
InChIKeyYYSLUJWUKZCWEO-UHFFFAOYSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane (CID 66890979) is [4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC(C#CCBr)C1(CC2CC2)CCC1.
What is the InChIKey of [4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane?
The InChIKey is YYSLUJWUKZCWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrOSi/c1-17(2,3)21(4,5)20-16(8-6-13-19)18(11-7-12-18)14-15-9-10-15/h15-16H,7,9-14H2,1-5H3.
What are the key properties of [4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane?
[4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane has a molecular weight of 371.44 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[1-(cyclopropylmethyl)cyclobutyl]but-2-ynoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 66890979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).