[(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate

C7H11BrO2 — CID 124704197

IUPAC[(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate
SMILESC=C(C)[C@H](CBr)OC(C)=O
InChIInChI=1S/C7H11BrO2/c1-5(2)7(4-8)10-6(3)9/h7H,1,4H2,2-3H3/t7-/m0/s1
InChIKeyFSJQEZOZHVKPIH-ZETCQYMHSA-N
MW207.07 g/mol
LogP1.89
Rot. Bonds3

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

[(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate (PubChem CID 124704197) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is [(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate
PubChem CID124704197
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name[(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate
SMILESC=C(C)[C@H](CBr)OC(C)=O
InChIInChI=1S/C7H11BrO2/c1-5(2)7(4-8)10-6(3)9/h7H,1,4H2,2-3H3/t7-/m0/s1
InChIKeyFSJQEZOZHVKPIH-ZETCQYMHSA-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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Related Compounds

[(E)-3-bromo-2-methylprop-2-enyl] acetate
CID 13554077
Propan-2-yl 2-(bromomethyl)prop-2-enoate
CID 10987452
3-Methylbut-3-en-2-yl acetate
CID 21493245
[(2R)-3-methylbut-3-en-2-yl] acetate
CID 139247203
3-Buten-1-ol, 3-(bromomethyl)-2-methylene-, acetate
CID 539641
2-Methylprop-2-en-1-yl bromoacetate
CID 13459382
2-(Bromomethyl)allyl acetate
CID 14664197
Propan-2-yl 4,4-dibromo-2-methylidenebutanoate
CID 53890344
Propan-2-yl 2-(dibromomethyl)prop-2-enoate
CID 54316536
But-3-en-2-yl 2-bromoacetate
CID 54569517
2-Methylene-4-bromobutyl acetate
CID 121433416
1-Bromopropan-2-yl 2-methylprop-2-enoate
CID 139798339

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate?
The IUPAC name of [(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate (CID 124704197) is [(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate?
The canonical SMILES for [(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate is C=C(C)[C@H](CBr)OC(C)=O.
What is the InChIKey of [(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate?
The InChIKey is FSJQEZOZHVKPIH-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-5(2)7(4-8)10-6(3)9/h7H,1,4H2,2-3H3/t7-/m0/s1.
What are the key properties of [(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate?
[(2R)-1-bromo-3-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 [(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate is sourced from PubChem (CID 124704197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).