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

C7H11BrO2 — CID 173442263

IUPAC(4-bromo-2-methylbut-3-en-2-yl) acetate
SMILESCC(=O)OC(C)(C)C=CBr
InChIInChI=1S/C7H11BrO2/c1-6(9)10-7(2,3)4-5-8/h4-5H,1-3H3
InChIKeyKCJILAPPTBHGMN-UHFFFAOYSA-N
MW207.07 g/mol
LogP2.24
Rot. Bonds2

About (4-bromo-2-methylbut-3-en-2-yl) acetate

(4-bromo-2-methylbut-3-en-2-yl) acetate (PubChem CID 173442263) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is (4-bromo-2-methylbut-3-en-2-yl) acetate.

Molecular Properties

Compound Name(4-bromo-2-methylbut-3-en-2-yl) acetate
PubChem CID173442263
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name(4-bromo-2-methylbut-3-en-2-yl) acetate
SMILESCC(=O)OC(C)(C)C=CBr
InChIInChI=1S/C7H11BrO2/c1-6(9)10-7(2,3)4-5-8/h4-5H,1-3H3
InChIKeyKCJILAPPTBHGMN-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylbut-3-en-2-yl) acetate?
The IUPAC name of (4-bromo-2-methylbut-3-en-2-yl) acetate (CID 173442263) is (4-bromo-2-methylbut-3-en-2-yl) acetate.
What is the SMILES notation for (4-bromo-2-methylbut-3-en-2-yl) acetate?
The canonical SMILES for (4-bromo-2-methylbut-3-en-2-yl) acetate is CC(=O)OC(C)(C)C=CBr.
What is the InChIKey of (4-bromo-2-methylbut-3-en-2-yl) acetate?
The InChIKey is KCJILAPPTBHGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-6(9)10-7(2,3)4-5-8/h4-5H,1-3H3.
What are the key properties of (4-bromo-2-methylbut-3-en-2-yl) acetate?
(4-bromo-2-methylbut-3-en-2-yl) acetate has a molecular weight of 207.07 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylbut-3-en-2-yl) acetate is sourced from PubChem (CID 173442263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).