(1-bromo-2-methylbut-3-en-2-yl) acetate

C7H11BrO2 — CID 14318249

IUPAC(1-bromo-2-methylbut-3-en-2-yl) acetate
SMILESC=CC(C)(CBr)OC(C)=O
InChIInChI=1S/C7H11BrO2/c1-4-7(3,5-8)10-6(2)9/h4H,1,5H2,2-3H3
InChIKeyQFZDPMPJNIGOAT-UHFFFAOYSA-N
MW207.07 g/mol
LogP1.89
Rot. Bonds3

About (1-bromo-2-methylbut-3-en-2-yl) acetate

(1-bromo-2-methylbut-3-en-2-yl) acetate (PubChem CID 14318249) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is (1-bromo-2-methylbut-3-en-2-yl) acetate.

Molecular Properties

Compound Name(1-bromo-2-methylbut-3-en-2-yl) acetate
PubChem CID14318249
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name(1-bromo-2-methylbut-3-en-2-yl) acetate
SMILESC=CC(C)(CBr)OC(C)=O
InChIInChI=1S/C7H11BrO2/c1-4-7(3,5-8)10-6(2)9/h4H,1,5H2,2-3H3
InChIKeyQFZDPMPJNIGOAT-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.89
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 (1-bromo-2-methylbut-3-en-2-yl) acetate?
The IUPAC name of (1-bromo-2-methylbut-3-en-2-yl) acetate (CID 14318249) is (1-bromo-2-methylbut-3-en-2-yl) acetate.
What is the SMILES notation for (1-bromo-2-methylbut-3-en-2-yl) acetate?
The canonical SMILES for (1-bromo-2-methylbut-3-en-2-yl) acetate is C=CC(C)(CBr)OC(C)=O.
What is the InChIKey of (1-bromo-2-methylbut-3-en-2-yl) acetate?
The InChIKey is QFZDPMPJNIGOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-4-7(3,5-8)10-6(2)9/h4H,1,5H2,2-3H3.
What are the key properties of (1-bromo-2-methylbut-3-en-2-yl) acetate?
(1-bromo-2-methylbut-3-en-2-yl) acetate has a molecular weight of 207.07 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2-methylbut-3-en-2-yl) acetate is sourced from PubChem (CID 14318249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).