3-methylbut-2-en-2-yl 2-bromoacetate

C7H11BrO2 — CID 87891994

IUPAC3-methylbut-2-en-2-yl 2-bromoacetate
SMILESCC(C)=C(C)OC(=O)CBr
InChIInChI=1S/C7H11BrO2/c1-5(2)6(3)10-7(9)4-8/h4H2,1-3H3
InChIKeyWSEQFHIKWLIWMN-UHFFFAOYSA-N
MW207.07 g/mol
LogP2.24
Rot. Bonds2

About 3-methylbut-2-en-2-yl 2-bromoacetate

3-methylbut-2-en-2-yl 2-bromoacetate (PubChem CID 87891994) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is 3-methylbut-2-en-2-yl 2-bromoacetate.

Molecular Properties

Compound Name3-methylbut-2-en-2-yl 2-bromoacetate
PubChem CID87891994
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name3-methylbut-2-en-2-yl 2-bromoacetate
SMILESCC(C)=C(C)OC(=O)CBr
InChIInChI=1S/C7H11BrO2/c1-5(2)6(3)10-7(9)4-8/h4H2,1-3H3
InChIKeyWSEQFHIKWLIWMN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromoacetate
CID 10487067
1-bromopropan-2-one;ethane
CID 171800976
1-bromopropan-2-one;hydrofluoride
CID 159011031
2-(2-bromoacetyl)oxypropan-2-yl 2-bromoacetate
CID 87991536
1-hydroxyethyl 2-bromoacetate
CID 139604093
acetyl propanoate;cobalt
CID 88660334
dimethylsulfanium;ethyl 2-bromoacetate
CID 22119103
[(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate
CID 171508339
butan-2-one;ethane
CID 158905935
[(2S)-4-methylpentan-2-yl] 2-bromoacetate
CID 56607260
cyano 2-bromoacetate
CID 129281061
2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid
CID 174880764

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-en-2-yl 2-bromoacetate?
The IUPAC name of 3-methylbut-2-en-2-yl 2-bromoacetate (CID 87891994) is 3-methylbut-2-en-2-yl 2-bromoacetate.
What is the SMILES notation for 3-methylbut-2-en-2-yl 2-bromoacetate?
The canonical SMILES for 3-methylbut-2-en-2-yl 2-bromoacetate is CC(C)=C(C)OC(=O)CBr.
What is the InChIKey of 3-methylbut-2-en-2-yl 2-bromoacetate?
The InChIKey is WSEQFHIKWLIWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-5(2)6(3)10-7(9)4-8/h4H2,1-3H3.
What are the key properties of 3-methylbut-2-en-2-yl 2-bromoacetate?
3-methylbut-2-en-2-yl 2-bromoacetate 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 3-methylbut-2-en-2-yl 2-bromoacetate is sourced from PubChem (CID 87891994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).