methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate

C17H29BrO3Si — CID 15362855

IUPACmethyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate
SMILESC=CC1(O[Si](C)(C)C(C)(C)C)CC1(C/C=C/CBr)C(=O)OC
InChIInChI=1S/C17H29BrO3Si/c1-8-17(21-22(6,7)15(2,3)4)13-16(17,14(19)20-5)11-9-10-12-18/h8-10H,1,11-13H2,2-7H3/b10-9+
InChIKeyLDAKJDWPEBSNBU-MDZDMXLPSA-N
MW389.41 g/mol
LogP4.84
Rot. Bonds7

About methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate

methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate (PubChem CID 15362855) has the molecular formula C17H29BrO3Si and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate
PubChem CID15362855
Molecular FormulaC17H29BrO3Si
Molecular Weight389.41 g/mol
Exact Mass388.11
IUPAC Namemethyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate
SMILESC=CC1(O[Si](C)(C)C(C)(C)C)CC1(C/C=C/CBr)C(=O)OC
InChIInChI=1S/C17H29BrO3Si/c1-8-17(21-22(6,7)15(2,3)4)13-16(17,14(19)20-5)11-9-10-12-18/h8-10H,1,11-13H2,2-7H3/b10-9+
InChIKeyLDAKJDWPEBSNBU-MDZDMXLPSA-N
XLogP4.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate (CID 15362855) is methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate is C=CC1(O[Si](C)(C)C(C)(C)C)CC1(C/C=C/CBr)C(=O)OC.
What is the InChIKey of methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is LDAKJDWPEBSNBU-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H29BrO3Si/c1-8-17(21-22(6,7)15(2,3)4)13-16(17,14(19)20-5)11-9-10-12-18/h8-10H,1,11-13H2,2-7H3/b10-9+.
What are the key properties of methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate?
methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-4-bromobut-2-enyl]-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 15362855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).