ethyl 5-bromo-6-chloro-6-oxohexanoate

C8H12BrClO3 — CID 24973390

IUPACethyl 5-bromo-6-chloro-6-oxohexanoate
SMILESCCOC(=O)CCCC(Br)C(=O)Cl
InChIInChI=1S/C8H12BrClO3/c1-2-13-7(11)5-3-4-6(9)8(10)12/h6H,2-5H2,1H3
InChIKeyZLCKQMJGSSQEEP-UHFFFAOYSA-N
MW271.54 g/mol
LogP2.25
Rot. Bonds6

About ethyl 5-bromo-6-chloro-6-oxohexanoate

ethyl 5-bromo-6-chloro-6-oxohexanoate (PubChem CID 24973390) has the molecular formula C8H12BrClO3 and a molecular weight of 271.54 g/mol. Its IUPAC name is ethyl 5-bromo-6-chloro-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 5-bromo-6-chloro-6-oxohexanoate
PubChem CID24973390
Molecular FormulaC8H12BrClO3
Molecular Weight271.54 g/mol
Exact Mass269.97
IUPAC Nameethyl 5-bromo-6-chloro-6-oxohexanoate
SMILESCCOC(=O)CCCC(Br)C(=O)Cl
InChIInChI=1S/C8H12BrClO3/c1-2-13-7(11)5-3-4-6(9)8(10)12/h6H,2-5H2,1H3
InChIKeyZLCKQMJGSSQEEP-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.54
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-5-bromopentanoate
CID 88722728
2-bromo-20-ethoxy-20-oxoicosanoic acid
CID 175399012
ethyl 6-bromo-6-chlorohexanoate
CID 126750631
diethyl hexanedioate
CID 160747628
ethyl 5-ethylheptanoate
CID 57319942
diethyl 3-methylheptanedioate
CID 121008602
diethyl 2-methylhexanedioate
CID 568427
ethyl 5-acetyloxyhexanoate
CID 529299
ethyl (5R)-5-hydroxyhept-6-ynoate
CID 14740271
diethyl icosanedioate
CID 5058538
ethyl 20-chloro-20-oxoicosanoate
CID 177225860
(2S)-2-bromohexadecanoyl chloride
CID 129383045

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-chloro-6-oxohexanoate?
The IUPAC name of ethyl 5-bromo-6-chloro-6-oxohexanoate (CID 24973390) is ethyl 5-bromo-6-chloro-6-oxohexanoate.
What is the SMILES notation for ethyl 5-bromo-6-chloro-6-oxohexanoate?
The canonical SMILES for ethyl 5-bromo-6-chloro-6-oxohexanoate is CCOC(=O)CCCC(Br)C(=O)Cl.
What is the InChIKey of ethyl 5-bromo-6-chloro-6-oxohexanoate?
The InChIKey is ZLCKQMJGSSQEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrClO3/c1-2-13-7(11)5-3-4-6(9)8(10)12/h6H,2-5H2,1H3.
What are the key properties of ethyl 5-bromo-6-chloro-6-oxohexanoate?
ethyl 5-bromo-6-chloro-6-oxohexanoate has a molecular weight of 271.54 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-chloro-6-oxohexanoate is sourced from PubChem (CID 24973390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).