dimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate

C17H21BrO4SSi — CID 11189582

IUPACdimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate
SMILESC=C(Br)CC(CC#C[Si](C)(C)c1cccs1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H21BrO4SSi/c1-13(18)12-17(15(19)21-2,16(20)22-3)9-7-11-24(4,5)14-8-6-10-23-14/h6,8,10H,1,9,12H2,2-5H3
InChIKeyHYSZLKNHXREYCJ-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.23
Rot. Bonds6

About dimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate

dimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate (PubChem CID 11189582) has the molecular formula C17H21BrO4SSi and a molecular weight of 429.41 g/mol. Its IUPAC name is dimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate
PubChem CID11189582
Molecular FormulaC17H21BrO4SSi
Molecular Weight429.41 g/mol
Exact Mass428.01
IUPAC Namedimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate
SMILESC=C(Br)CC(CC#C[Si](C)(C)c1cccs1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H21BrO4SSi/c1-13(18)12-17(15(19)21-2,16(20)22-3)9-7-11-24(4,5)14-8-6-10-23-14/h6,8,10H,1,9,12H2,2-5H3
InChIKeyHYSZLKNHXREYCJ-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 dimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate (CID 11189582) is dimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate is C=C(Br)CC(CC#C[Si](C)(C)c1cccs1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate?
The InChIKey is HYSZLKNHXREYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO4SSi/c1-13(18)12-17(15(19)21-2,16(20)22-3)9-7-11-24(4,5)14-8-6-10-23-14/h6,8,10H,1,9,12H2,2-5H3.
What are the key properties of dimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate?
dimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate has a molecular weight of 429.41 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-bromoprop-2-enyl)-2-[3-[dimethyl(thiophen-2-yl)silyl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 11189582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).