propan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate

C13H25BrO3Si — CID 10735661

IUPACpropan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
SMILESCC(C)OC(=O)/C=C(\CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25BrO3Si/c1-10(2)16-12(15)8-11(9-14)17-18(6,7)13(3,4)5/h8,10H,9H2,1-7H3/b11-8+
InChIKeyBMXPTSXNTWRIGK-DHZHZOJOSA-N
MW337.33 g/mol
LogP4.24
Rot. Bonds5

About propan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate

propan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate (PubChem CID 10735661) has the molecular formula C13H25BrO3Si and a molecular weight of 337.33 g/mol. Its IUPAC name is propan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
PubChem CID10735661
Molecular FormulaC13H25BrO3Si
Molecular Weight337.33 g/mol
Exact Mass336.08
IUPAC Namepropan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
SMILESCC(C)OC(=O)/C=C(\CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25BrO3Si/c1-10(2)16-12(15)8-11(9-14)17-18(6,7)13(3,4)5/h8,10H,9H2,1-7H3/b11-8+
InChIKeyBMXPTSXNTWRIGK-DHZHZOJOSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl (2Z)-3-[(trimethylsilyl)oxy]but-2-enoate
CID 11084906
propan-2-yl (Z)-4-bromo-3-trimethylsilyloxybut-2-enoate
CID 10732603
Ethyl 3-((tert-butyldimethylsilyl)oxy)but-2-enoate
CID 13678189
Tylftujhjfbbeu-uhfffaoysa-
CID 14526740
Ethyl 3-[(trimethylsilyl)oxy]but-2-enoate
CID 54340571
propyl (Z)-3-trimethylsilyloxybut-2-enoate
CID 140795481
ethyl (Z)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
CID 169081111
Ethyl 3-bromo-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
CID 175742161
2-Butenoic acid, 3-[(trimethylsilyl)oxy]-, ethyl ester
CID 9834252
methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate
CID 10925703
ethyl (E)-4-bromo-3-trimethylsilyloxybut-2-enoate
CID 11000473
ethyl (Z)-4-bromo-3-trimethylsilyloxybut-2-enoate
CID 11087197

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate?
The IUPAC name of propan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate (CID 10735661) is propan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate is CC(C)OC(=O)/C=C(\CBr)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of propan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate?
The InChIKey is BMXPTSXNTWRIGK-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H25BrO3Si/c1-10(2)16-12(15)8-11(9-14)17-18(6,7)13(3,4)5/h8,10H,9H2,1-7H3/b11-8+.
What are the key properties of propan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate?
propan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate has a molecular weight of 337.33 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybut-2-enoate is sourced from PubChem (CID 10735661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).