2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate

C9H15BrO2 — CID 135014725

IUPAC2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate
SMILESC=CC(C)(C)OC(=O)C(C)(C)Br
InChIInChI=1S/C9H15BrO2/c1-6-8(2,3)12-7(11)9(4,5)10/h6H,1H2,2-5H3
InChIKeyPHYPCBODLIYNRO-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.67
Rot. Bonds3

About 2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate

2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate (PubChem CID 135014725) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate
PubChem CID135014725
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate
SMILESC=CC(C)(C)OC(=O)C(C)(C)Br
InChIInChI=1S/C9H15BrO2/c1-6-8(2,3)12-7(11)9(4,5)10/h6H,1H2,2-5H3
InChIKeyPHYPCBODLIYNRO-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.67
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-bromo-2-methylpropanoate?
The IUPAC name of 2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate (CID 135014725) is 2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate is C=CC(C)(C)OC(=O)C(C)(C)Br.
What is the InChIKey of 2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate?
The InChIKey is PHYPCBODLIYNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-6-8(2,3)12-7(11)9(4,5)10/h6H,1H2,2-5H3.
What are the key properties of 2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate?
2-methylbut-3-en-2-yl 2-bromo-2-methylpropanoate has a molecular weight of 235.12 g/mol, XLogP of 2.67, 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-bromo-2-methylpropanoate is sourced from PubChem (CID 135014725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).