butyl 3-bromo-2-oxopropanoate

C7H11BrO3 — CID 23332070

IUPACbutyl 3-bromo-2-oxopropanoate
SMILESCCCCOC(=O)C(=O)CBr
InChIInChI=1S/C7H11BrO3/c1-2-3-4-11-7(10)6(9)5-8/h2-5H2,1H3
InChIKeyHTHNEFPCPFIREV-UHFFFAOYSA-N
MW223.07 g/mol
LogP1.29
Rot. Bonds5

About butyl 3-bromo-2-oxopropanoate

butyl 3-bromo-2-oxopropanoate (PubChem CID 23332070) has the molecular formula C7H11BrO3 and a molecular weight of 223.07 g/mol. Its IUPAC name is butyl 3-bromo-2-oxopropanoate.

Molecular Properties

Compound Namebutyl 3-bromo-2-oxopropanoate
PubChem CID23332070
Molecular FormulaC7H11BrO3
Molecular Weight223.07 g/mol
Exact Mass221.99
IUPAC Namebutyl 3-bromo-2-oxopropanoate
SMILESCCCCOC(=O)C(=O)CBr
InChIInChI=1S/C7H11BrO3/c1-2-3-4-11-7(10)6(9)5-8/h2-5H2,1H3
InChIKeyHTHNEFPCPFIREV-UHFFFAOYSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-bromo-2-oxopropanoate
CID 134208644
hexyl 3-bromo-2-oxopropanoate
CID 23332064
tetradecyl 3-bromo-2-oxopropanoate
CID 134208650
dibutyl 2,5-dioxohexanedioate
CID 90415648
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
butyl 3-hydroxy-2-methylprop-2-enoate
CID 141127491
hexadecyl 2-oxooctanoate
CID 145051782
ditridecyl oxalate
CID 18377796
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
butyl 2-hydroxyprop-2-enoate
CID 18317140
dibutyl 2,3-dipropylbut-2-enedioate
CID 123631686

Frequently Asked Questions

What is the IUPAC name of butyl 3-bromo-2-oxopropanoate?
The IUPAC name of butyl 3-bromo-2-oxopropanoate (CID 23332070) is butyl 3-bromo-2-oxopropanoate.
What is the SMILES notation for butyl 3-bromo-2-oxopropanoate?
The canonical SMILES for butyl 3-bromo-2-oxopropanoate is CCCCOC(=O)C(=O)CBr.
What is the InChIKey of butyl 3-bromo-2-oxopropanoate?
The InChIKey is HTHNEFPCPFIREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO3/c1-2-3-4-11-7(10)6(9)5-8/h2-5H2,1H3.
What are the key properties of butyl 3-bromo-2-oxopropanoate?
butyl 3-bromo-2-oxopropanoate has a molecular weight of 223.07 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-bromo-2-oxopropanoate is sourced from PubChem (CID 23332070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).