ethyl 5-acetyl-5-bromo-6-oxoheptanoate

C11H17BrO4 — CID 24770456

IUPACethyl 5-acetyl-5-bromo-6-oxoheptanoate
SMILESCCOC(=O)CCCC(Br)(C(C)=O)C(C)=O
InChIInChI=1S/C11H17BrO4/c1-4-16-10(15)6-5-7-11(12,8(2)13)9(3)14/h4-7H2,1-3H3
InChIKeyKIRVIIKRBSWCSV-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.03
Rot. Bonds7

About ethyl 5-acetyl-5-bromo-6-oxoheptanoate

ethyl 5-acetyl-5-bromo-6-oxoheptanoate (PubChem CID 24770456) has the molecular formula C11H17BrO4 and a molecular weight of 293.16 g/mol. Its IUPAC name is ethyl 5-acetyl-5-bromo-6-oxoheptanoate.

Molecular Properties

Compound Nameethyl 5-acetyl-5-bromo-6-oxoheptanoate
PubChem CID24770456
Molecular FormulaC11H17BrO4
Molecular Weight293.16 g/mol
Exact Mass292.03
IUPAC Nameethyl 5-acetyl-5-bromo-6-oxoheptanoate
SMILESCCOC(=O)CCCC(Br)(C(C)=O)C(C)=O
InChIInChI=1S/C11H17BrO4/c1-4-16-10(15)6-5-7-11(12,8(2)13)9(3)14/h4-7H2,1-3H3
InChIKeyKIRVIIKRBSWCSV-UHFFFAOYSA-N
XLogP2.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-5-propyloctanoate
CID 134441351
diethyl hexanedioate
CID 160747628
ethyl 5,5,5-triethoxypentanoate
CID 14860744
diethyl icosanedioate
CID 5058538
diethyl 2,2-diethylhexanedioate
CID 138680184
ethyl 5-methyl-5-nitrosohexanoate
CID 155052190
ethyl 5,5-dimethyl-6-oxooctanoate
CID 101191402
diethyl 2,2-dibromopentanedioate
CID 54436079
(2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid
CID 58434631
sodium;diethyl decanedioate;hydride
CID 173076435
cyclohexane;ethyl 4-hydroxybutanoate
CID 67158425
acetic acid;ethyl 4-hydroxybutanoate
CID 173148850

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-5-bromo-6-oxoheptanoate?
The IUPAC name of ethyl 5-acetyl-5-bromo-6-oxoheptanoate (CID 24770456) is ethyl 5-acetyl-5-bromo-6-oxoheptanoate.
What is the SMILES notation for ethyl 5-acetyl-5-bromo-6-oxoheptanoate?
The canonical SMILES for ethyl 5-acetyl-5-bromo-6-oxoheptanoate is CCOC(=O)CCCC(Br)(C(C)=O)C(C)=O.
What is the InChIKey of ethyl 5-acetyl-5-bromo-6-oxoheptanoate?
The InChIKey is KIRVIIKRBSWCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO4/c1-4-16-10(15)6-5-7-11(12,8(2)13)9(3)14/h4-7H2,1-3H3.
What are the key properties of ethyl 5-acetyl-5-bromo-6-oxoheptanoate?
ethyl 5-acetyl-5-bromo-6-oxoheptanoate has a molecular weight of 293.16 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-5-bromo-6-oxoheptanoate is sourced from PubChem (CID 24770456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).