ethyl 7-bromo-2,3,5-trioxoheptanoate

C9H11BrO5 — CID 54432385

IUPACethyl 7-bromo-2,3,5-trioxoheptanoate
SMILESCCOC(=O)C(=O)C(=O)CC(=O)CCBr
InChIInChI=1S/C9H11BrO5/c1-2-15-9(14)8(13)7(12)5-6(11)3-4-10/h2-5H2,1H3
InChIKeyWIJIQUGCDZNALK-UHFFFAOYSA-N
MW279.09 g/mol
LogP0.43
Rot. Bonds7

About ethyl 7-bromo-2,3,5-trioxoheptanoate

ethyl 7-bromo-2,3,5-trioxoheptanoate (PubChem CID 54432385) has the molecular formula C9H11BrO5 and a molecular weight of 279.09 g/mol. Its IUPAC name is ethyl 7-bromo-2,3,5-trioxoheptanoate.

Molecular Properties

Compound Nameethyl 7-bromo-2,3,5-trioxoheptanoate
PubChem CID54432385
Molecular FormulaC9H11BrO5
Molecular Weight279.09 g/mol
Exact Mass277.98
IUPAC Nameethyl 7-bromo-2,3,5-trioxoheptanoate
SMILESCCOC(=O)C(=O)C(=O)CC(=O)CCBr
InChIInChI=1S/C9H11BrO5/c1-2-15-9(14)8(13)7(12)5-6(11)3-4-10/h2-5H2,1H3
InChIKeyWIJIQUGCDZNALK-UHFFFAOYSA-N
XLogP0.43
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.09
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 88913008
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CID 159370772
CID 159370772
potassium 2-ethoxy-2-oxoacetate
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azanium 2-ethoxy-2-oxoacetate
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diethyl 2-ethylidene-3-oxobutanedioate
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ethyl 3-bromo-2-iodoprop-2-enoate
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ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-2,3,5-trioxoheptanoate?
The IUPAC name of ethyl 7-bromo-2,3,5-trioxoheptanoate (CID 54432385) is ethyl 7-bromo-2,3,5-trioxoheptanoate.
What is the SMILES notation for ethyl 7-bromo-2,3,5-trioxoheptanoate?
The canonical SMILES for ethyl 7-bromo-2,3,5-trioxoheptanoate is CCOC(=O)C(=O)C(=O)CC(=O)CCBr.
What is the InChIKey of ethyl 7-bromo-2,3,5-trioxoheptanoate?
The InChIKey is WIJIQUGCDZNALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO5/c1-2-15-9(14)8(13)7(12)5-6(11)3-4-10/h2-5H2,1H3.
What are the key properties of ethyl 7-bromo-2,3,5-trioxoheptanoate?
ethyl 7-bromo-2,3,5-trioxoheptanoate has a molecular weight of 279.09 g/mol, XLogP of 0.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-2,3,5-trioxoheptanoate is sourced from PubChem (CID 54432385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).