butan-2-yl 3-bromo-4-oxobutanoate

C8H13BrO3 — CID 133057451

IUPACbutan-2-yl 3-bromo-4-oxobutanoate
SMILESCCC(C)OC(=O)CC(Br)C=O
InChIInChI=1S/C8H13BrO3/c1-3-6(2)12-8(11)4-7(9)5-10/h5-7H,3-4H2,1-2H3
InChIKeyZHFWXUBWNUJDSK-UHFFFAOYSA-N
MW237.09 g/mol
LogP1.68
Rot. Bonds5

About butan-2-yl 3-bromo-4-oxobutanoate

butan-2-yl 3-bromo-4-oxobutanoate (PubChem CID 133057451) has the molecular formula C8H13BrO3 and a molecular weight of 237.09 g/mol. Its IUPAC name is butan-2-yl 3-bromo-4-oxobutanoate.

Molecular Properties

Compound Namebutan-2-yl 3-bromo-4-oxobutanoate
PubChem CID133057451
Molecular FormulaC8H13BrO3
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Namebutan-2-yl 3-bromo-4-oxobutanoate
SMILESCCC(C)OC(=O)CC(Br)C=O
InChIInChI=1S/C8H13BrO3/c1-3-6(2)12-8(11)4-7(9)5-10/h5-7H,3-4H2,1-2H3
InChIKeyZHFWXUBWNUJDSK-UHFFFAOYSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-bromo-4-oxobutanoate?
The IUPAC name of butan-2-yl 3-bromo-4-oxobutanoate (CID 133057451) is butan-2-yl 3-bromo-4-oxobutanoate.
What is the SMILES notation for butan-2-yl 3-bromo-4-oxobutanoate?
The canonical SMILES for butan-2-yl 3-bromo-4-oxobutanoate is CCC(C)OC(=O)CC(Br)C=O.
What is the InChIKey of butan-2-yl 3-bromo-4-oxobutanoate?
The InChIKey is ZHFWXUBWNUJDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO3/c1-3-6(2)12-8(11)4-7(9)5-10/h5-7H,3-4H2,1-2H3.
What are the key properties of butan-2-yl 3-bromo-4-oxobutanoate?
butan-2-yl 3-bromo-4-oxobutanoate has a molecular weight of 237.09 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-bromo-4-oxobutanoate is sourced from PubChem (CID 133057451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).