3-methylbut-2-enyl 2-bromo-2-methylpropanoate

C9H15BrO2 — CID 44514814

IUPAC3-methylbut-2-enyl 2-bromo-2-methylpropanoate
SMILESCC(C)=CCOC(=O)C(C)(C)Br
InChIInChI=1S/C9H15BrO2/c1-7(2)5-6-12-8(11)9(3,4)10/h5H,6H2,1-4H3
InChIKeyCWXORCURVQCTTE-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.67
Rot. Bonds3

About 3-methylbut-2-enyl 2-bromo-2-methylpropanoate

3-methylbut-2-enyl 2-bromo-2-methylpropanoate (PubChem CID 44514814) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 3-methylbut-2-enyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl 2-bromo-2-methylpropanoate
PubChem CID44514814
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name3-methylbut-2-enyl 2-bromo-2-methylpropanoate
SMILESCC(C)=CCOC(=O)C(C)(C)Br
InChIInChI=1S/C9H15BrO2/c1-7(2)5-6-12-8(11)9(3,4)10/h5H,6H2,1-4H3
InChIKeyCWXORCURVQCTTE-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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Related Compounds

[(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate
CID 44514812
3-methylbut-2-enyl acetate
CID 87304509
hydroxymethyl 2-bromo-2-methylpropanoate
CID 23575450
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
3-methylbut-2-enyl 2,2-dichloroacetate
CID 11138055
3-methylbut-2-enyl 3-oxobutanoate
CID 4173429
(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 87169103
(Z)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 141051192
3-methylbut-2-enyl (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoate
CID 72737571
3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate
CID 54224105
methyl (Z)-2-(3-methylbut-2-enoxy)but-2-enoate
CID 102021697
[2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate
CID 20815853

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 2-bromo-2-methylpropanoate?
The IUPAC name of 3-methylbut-2-enyl 2-bromo-2-methylpropanoate (CID 44514814) is 3-methylbut-2-enyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 3-methylbut-2-enyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 3-methylbut-2-enyl 2-bromo-2-methylpropanoate is CC(C)=CCOC(=O)C(C)(C)Br.
What is the InChIKey of 3-methylbut-2-enyl 2-bromo-2-methylpropanoate?
The InChIKey is CWXORCURVQCTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-7(2)5-6-12-8(11)9(3,4)10/h5H,6H2,1-4H3.
What are the key properties of 3-methylbut-2-enyl 2-bromo-2-methylpropanoate?
3-methylbut-2-enyl 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 3-methylbut-2-enyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 44514814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).