methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate

C9H17BrO5 — CID 104559740

IUPACmethyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate
SMILESCOCCOCCOCC(Br)C(=O)OC
InChIInChI=1S/C9H17BrO5/c1-12-3-4-14-5-6-15-7-8(10)9(11)13-2/h8H,3-7H2,1-2H3
InChIKeyNXIFYSZBHGTVBO-UHFFFAOYSA-N
MW285.13 g/mol
LogP0.60
Rot. Bonds9

About methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate

methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate (PubChem CID 104559740) has the molecular formula C9H17BrO5 and a molecular weight of 285.13 g/mol. Its IUPAC name is methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate
PubChem CID104559740
Molecular FormulaC9H17BrO5
Molecular Weight285.13 g/mol
Exact Mass284.03
IUPAC Namemethyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate
SMILESCOCCOCCOCC(Br)C(=O)OC
InChIInChI=1S/C9H17BrO5/c1-12-3-4-14-5-6-15-7-8(10)9(11)13-2/h8H,3-7H2,1-2H3
InChIKeyNXIFYSZBHGTVBO-UHFFFAOYSA-N
XLogP0.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate?
The IUPAC name of methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate (CID 104559740) is methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate?
The canonical SMILES for methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate is COCCOCCOCC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate?
The InChIKey is NXIFYSZBHGTVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO5/c1-12-3-4-14-5-6-15-7-8(10)9(11)13-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate?
methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate has a molecular weight of 285.13 g/mol, XLogP of 0.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate is sourced from PubChem (CID 104559740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).