ethyl 4-bromo-4-methyl-3-oxopentanoate

C8H13BrO3 — CID 10933510

IUPACethyl 4-bromo-4-methyl-3-oxopentanoate
SMILESCCOC(=O)CC(=O)C(C)(C)Br
InChIInChI=1S/C8H13BrO3/c1-4-12-7(11)5-6(10)8(2,3)9/h4-5H2,1-3H3
InChIKeyUZXCXIYZTAAOSF-UHFFFAOYSA-N
MW237.09 g/mol
LogP1.68
Rot. Bonds4

About ethyl 4-bromo-4-methyl-3-oxopentanoate

ethyl 4-bromo-4-methyl-3-oxopentanoate (PubChem CID 10933510) has the molecular formula C8H13BrO3 and a molecular weight of 237.09 g/mol. Its IUPAC name is ethyl 4-bromo-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-bromo-4-methyl-3-oxopentanoate
PubChem CID10933510
Molecular FormulaC8H13BrO3
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Nameethyl 4-bromo-4-methyl-3-oxopentanoate
SMILESCCOC(=O)CC(=O)C(C)(C)Br
InChIInChI=1S/C8H13BrO3/c1-4-12-7(11)5-6(10)8(2,3)9/h4-5H2,1-3H3
InChIKeyUZXCXIYZTAAOSF-UHFFFAOYSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-4-methyl-3-oxopentanoate?
The IUPAC name of ethyl 4-bromo-4-methyl-3-oxopentanoate (CID 10933510) is ethyl 4-bromo-4-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl 4-bromo-4-methyl-3-oxopentanoate?
The canonical SMILES for ethyl 4-bromo-4-methyl-3-oxopentanoate is CCOC(=O)CC(=O)C(C)(C)Br.
What is the InChIKey of ethyl 4-bromo-4-methyl-3-oxopentanoate?
The InChIKey is UZXCXIYZTAAOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO3/c1-4-12-7(11)5-6(10)8(2,3)9/h4-5H2,1-3H3.
What are the key properties of ethyl 4-bromo-4-methyl-3-oxopentanoate?
ethyl 4-bromo-4-methyl-3-oxopentanoate has a molecular weight of 237.09 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-4-methyl-3-oxopentanoate is sourced from PubChem (CID 10933510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).