tert-butyl (E)-3-bromo-2-methylprop-2-enoate

C8H13BrO2 — CID 11961450

IUPACtert-butyl (E)-3-bromo-2-methylprop-2-enoate
SMILESC/C(=C\Br)C(=O)OC(C)(C)C
InChIInChI=1S/C8H13BrO2/c1-6(5-9)7(10)11-8(2,3)4/h5H,1-4H3/b6-5+
InChIKeyBLZTUHDREVWFEC-AATRIKPKSA-N
MW221.09 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl (E)-3-bromo-2-methylprop-2-enoate

tert-butyl (E)-3-bromo-2-methylprop-2-enoate (PubChem CID 11961450) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is tert-butyl (E)-3-bromo-2-methylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-bromo-2-methylprop-2-enoate
PubChem CID11961450
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Nametert-butyl (E)-3-bromo-2-methylprop-2-enoate
SMILESC/C(=C\Br)C(=O)OC(C)(C)C
InChIInChI=1S/C8H13BrO2/c1-6(5-9)7(10)11-8(2,3)4/h5H,1-4H3/b6-5+
InChIKeyBLZTUHDREVWFEC-AATRIKPKSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-bromo-2-methylprop-2-enoate?
The IUPAC name of tert-butyl (E)-3-bromo-2-methylprop-2-enoate (CID 11961450) is tert-butyl (E)-3-bromo-2-methylprop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-bromo-2-methylprop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-bromo-2-methylprop-2-enoate is C/C(=C\Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-bromo-2-methylprop-2-enoate?
The InChIKey is BLZTUHDREVWFEC-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-6(5-9)7(10)11-8(2,3)4/h5H,1-4H3/b6-5+.
What are the key properties of tert-butyl (E)-3-bromo-2-methylprop-2-enoate?
tert-butyl (E)-3-bromo-2-methylprop-2-enoate has a molecular weight of 221.09 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-bromo-2-methylprop-2-enoate is sourced from PubChem (CID 11961450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).