ethyl 4-bromo-3-methylbut-3-enoate

C7H11BrO2 — CID 174775720

IUPACethyl 4-bromo-3-methylbut-3-enoate
SMILESCCOC(=O)CC(C)=CBr
InChIInChI=1S/C7H11BrO2/c1-3-10-7(9)4-6(2)5-8/h5H,3-4H2,1-2H3
InChIKeyIDYGMIROPXCDRZ-UHFFFAOYSA-N
MW207.07 g/mol
LogP2.24
Rot. Bonds3

About ethyl 4-bromo-3-methylbut-3-enoate

ethyl 4-bromo-3-methylbut-3-enoate (PubChem CID 174775720) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is ethyl 4-bromo-3-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-methylbut-3-enoate
PubChem CID174775720
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Nameethyl 4-bromo-3-methylbut-3-enoate
SMILESCCOC(=O)CC(C)=CBr
InChIInChI=1S/C7H11BrO2/c1-3-10-7(9)4-6(2)5-8/h5H,3-4H2,1-2H3
InChIKeyIDYGMIROPXCDRZ-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 19859999
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silver ethyl 3-oxobutanoate
CID 158624543
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-methylbut-3-enoate?
The IUPAC name of ethyl 4-bromo-3-methylbut-3-enoate (CID 174775720) is ethyl 4-bromo-3-methylbut-3-enoate.
What is the SMILES notation for ethyl 4-bromo-3-methylbut-3-enoate?
The canonical SMILES for ethyl 4-bromo-3-methylbut-3-enoate is CCOC(=O)CC(C)=CBr.
What is the InChIKey of ethyl 4-bromo-3-methylbut-3-enoate?
The InChIKey is IDYGMIROPXCDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-3-10-7(9)4-6(2)5-8/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 4-bromo-3-methylbut-3-enoate?
ethyl 4-bromo-3-methylbut-3-enoate has a molecular weight of 207.07 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-methylbut-3-enoate is sourced from PubChem (CID 174775720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).