ethyl 5-bromo-3-ethoxypentanoate

C9H17BrO3 — CID 54485200

IUPACethyl 5-bromo-3-ethoxypentanoate
SMILESCCOC(=O)CC(CCBr)OCC
InChIInChI=1S/C9H17BrO3/c1-3-12-8(5-6-10)7-9(11)13-4-2/h8H,3-7H2,1-2H3
InChIKeyXRUVAIRQQBYBPF-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.13
Rot. Bonds7

About ethyl 5-bromo-3-ethoxypentanoate

ethyl 5-bromo-3-ethoxypentanoate (PubChem CID 54485200) has the molecular formula C9H17BrO3 and a molecular weight of 253.14 g/mol. Its IUPAC name is ethyl 5-bromo-3-ethoxypentanoate.

Molecular Properties

Compound Nameethyl 5-bromo-3-ethoxypentanoate
PubChem CID54485200
Molecular FormulaC9H17BrO3
Molecular Weight253.14 g/mol
Exact Mass252.04
IUPAC Nameethyl 5-bromo-3-ethoxypentanoate
SMILESCCOC(=O)CC(CCBr)OCC
InChIInChI=1S/C9H17BrO3/c1-3-12-8(5-6-10)7-9(11)13-4-2/h8H,3-7H2,1-2H3
InChIKeyXRUVAIRQQBYBPF-UHFFFAOYSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibromo-2-ethoxybutane
CID 19019599
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
ethyl 5-(1-acetyloxycyclohexyl)-3-ethoxypentanoate
CID 10335798
ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate
CID 129394839
ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate
CID 138654225
4-bromo-2-ethoxybutanoic acid
CID 174871505
ethyl (3R)-3-ethoxy-3-methoxypropanoate
CID 129409053
CID 119097783
CID 119097783
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
diethyl (2S)-2-bromobutanedioate
CID 10422366
diethyl propanedioate;ethane
CID 123991095
dimethyl 3-ethoxypentanedioate;3-ethoxypentane-1,5-diol;methane
CID 159144629

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-ethoxypentanoate?
The IUPAC name of ethyl 5-bromo-3-ethoxypentanoate (CID 54485200) is ethyl 5-bromo-3-ethoxypentanoate.
What is the SMILES notation for ethyl 5-bromo-3-ethoxypentanoate?
The canonical SMILES for ethyl 5-bromo-3-ethoxypentanoate is CCOC(=O)CC(CCBr)OCC.
What is the InChIKey of ethyl 5-bromo-3-ethoxypentanoate?
The InChIKey is XRUVAIRQQBYBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3/c1-3-12-8(5-6-10)7-9(11)13-4-2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 5-bromo-3-ethoxypentanoate?
ethyl 5-bromo-3-ethoxypentanoate has a molecular weight of 253.14 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-ethoxypentanoate is sourced from PubChem (CID 54485200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).