2-methylbut-3-en-2-yl 2-bromopropanoate

C8H13BrO2 — CID 101025152

IUPAC2-methylbut-3-en-2-yl 2-bromopropanoate
SMILESC=CC(C)(C)OC(=O)C(C)Br
InChIInChI=1S/C8H13BrO2/c1-5-8(3,4)11-7(10)6(2)9/h5-6H,1H2,2-4H3
InChIKeyXPTXMPOYVCDGMK-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.28
Rot. Bonds3

About 2-methylbut-3-en-2-yl 2-bromopropanoate

2-methylbut-3-en-2-yl 2-bromopropanoate (PubChem CID 101025152) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 2-bromopropanoate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 2-bromopropanoate
PubChem CID101025152
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name2-methylbut-3-en-2-yl 2-bromopropanoate
SMILESC=CC(C)(C)OC(=O)C(C)Br
InChIInChI=1S/C8H13BrO2/c1-5-8(3,4)11-7(10)6(2)9/h5-6H,1H2,2-4H3
InChIKeyXPTXMPOYVCDGMK-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 2-bromopropanoate?
The IUPAC name of 2-methylbut-3-en-2-yl 2-bromopropanoate (CID 101025152) is 2-methylbut-3-en-2-yl 2-bromopropanoate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 2-bromopropanoate?
The canonical SMILES for 2-methylbut-3-en-2-yl 2-bromopropanoate is C=CC(C)(C)OC(=O)C(C)Br.
What is the InChIKey of 2-methylbut-3-en-2-yl 2-bromopropanoate?
The InChIKey is XPTXMPOYVCDGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-5-8(3,4)11-7(10)6(2)9/h5-6H,1H2,2-4H3.
What are the key properties of 2-methylbut-3-en-2-yl 2-bromopropanoate?
2-methylbut-3-en-2-yl 2-bromopropanoate has a molecular weight of 221.09 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 2-bromopropanoate is sourced from PubChem (CID 101025152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).