ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate

C26H33BrO4Si — CID 155592367

IUPACethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(Br)CC1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C26H33BrO4Si/c1-5-30-24(29)23(28)22(27)18-26(16-17-26)19-31-32(25(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22H,5,16-19H2,1-4H3
InChIKeyXGLADBJPQIUKIV-UHFFFAOYSA-N
MW517.54 g/mol
LogP4.63
Rot. Bonds10

About ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate

ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate (PubChem CID 155592367) has the molecular formula C26H33BrO4Si and a molecular weight of 517.54 g/mol. Its IUPAC name is ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate
PubChem CID155592367
Molecular FormulaC26H33BrO4Si
Molecular Weight517.54 g/mol
Exact Mass516.13
IUPAC Nameethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(Br)CC1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C26H33BrO4Si/c1-5-30-24(29)23(28)22(27)18-26(16-17-26)19-31-32(25(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22H,5,16-19H2,1-4H3
InChIKeyXGLADBJPQIUKIV-UHFFFAOYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate?
The IUPAC name of ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate (CID 155592367) is ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate.
What is the SMILES notation for ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate?
The canonical SMILES for ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate is CCOC(=O)C(=O)C(Br)CC1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.
What is the InChIKey of ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate?
The InChIKey is XGLADBJPQIUKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrO4Si/c1-5-30-24(29)23(28)22(27)18-26(16-17-26)19-31-32(25(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22H,5,16-19H2,1-4H3.
What are the key properties of ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate?
ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate has a molecular weight of 517.54 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-oxobutanoate is sourced from PubChem (CID 155592367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).