tert-butyl 2-bromobut-2-enoate

C8H13BrO2 — CID 86092926

IUPACtert-butyl 2-bromobut-2-enoate
SMILESCC=C(Br)C(=O)OC(C)(C)C
InChIInChI=1S/C8H13BrO2/c1-5-6(9)7(10)11-8(2,3)4/h5H,1-4H3
InChIKeyNEDRXZSJGMPAKA-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl 2-bromobut-2-enoate

tert-butyl 2-bromobut-2-enoate (PubChem CID 86092926) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is tert-butyl 2-bromobut-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-bromobut-2-enoate
PubChem CID86092926
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Nametert-butyl 2-bromobut-2-enoate
SMILESCC=C(Br)C(=O)OC(C)(C)C
InChIInChI=1S/C8H13BrO2/c1-5-6(9)7(10)11-8(2,3)4/h5H,1-4H3
InChIKeyNEDRXZSJGMPAKA-UHFFFAOYSA-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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Related Compounds

methyl (Z)-2-bromobut-2-enoate
CID 6372571
ditert-butyl oxalate;hydrazine
CID 88669499
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
tert-butyl 3-bromo-2-oxobutanoate
CID 23470149
tert-butyl (2Z)-3-bromo-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate
CID 170757266
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
CID 140731736
(2-methylpropan-2-yl)oxycarbonyl 2-methylbut-2-enoate
CID 175490230
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
tert-butyl (Z)-2-bromo-3-(6-methyl-2-pyridinyl)prop-2-enoate
CID 155787571
tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate
CID 170757348
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
tert-butyl 2-(4-bromophenyl)but-2-enoate
CID 174602694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromobut-2-enoate?
The IUPAC name of tert-butyl 2-bromobut-2-enoate (CID 86092926) is tert-butyl 2-bromobut-2-enoate.
What is the SMILES notation for tert-butyl 2-bromobut-2-enoate?
The canonical SMILES for tert-butyl 2-bromobut-2-enoate is CC=C(Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-bromobut-2-enoate?
The InChIKey is NEDRXZSJGMPAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-5-6(9)7(10)11-8(2,3)4/h5H,1-4H3.
What are the key properties of tert-butyl 2-bromobut-2-enoate?
tert-butyl 2-bromobut-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 2-bromobut-2-enoate is sourced from PubChem (CID 86092926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).