tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate

C16H25BrO9 — CID 71337466

IUPACtetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate
SMILESCCOC(=O)C(Br)(C(=O)OCC)C(OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H25BrO9/c1-6-22-11(18)15(17,12(19)23-7-2)16(26-10-5,13(20)24-8-3)14(21)25-9-4/h6-10H2,1-5H3
InChIKeyJJGPDDBCXYCGIE-UHFFFAOYSA-N
MW441.27 g/mol
LogP1.15
Rot. Bonds11

About tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate

tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate (PubChem CID 71337466) has the molecular formula C16H25BrO9 and a molecular weight of 441.27 g/mol. Its IUPAC name is tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate
PubChem CID71337466
Molecular FormulaC16H25BrO9
Molecular Weight441.27 g/mol
Exact Mass440.07
IUPAC Nametetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate
SMILESCCOC(=O)C(Br)(C(=O)OCC)C(OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H25BrO9/c1-6-22-11(18)15(17,12(19)23-7-2)16(26-10-5,13(20)24-8-3)14(21)25-9-4/h6-10H2,1-5H3
InChIKeyJJGPDDBCXYCGIE-UHFFFAOYSA-N
XLogP1.15
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-dibromobutanoate
CID 11265786
diethyl 2,3-diethoxy-2,3-diethylbutanedioate
CID 139989312
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
triethyl 1,2-dibromoethane-1,1,2-tricarboxylate
CID 121223681
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2-ethoxy-2,3-dimethylpentanoate
CID 140976070

Frequently Asked Questions

What is the IUPAC name of tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate?
The IUPAC name of tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate (CID 71337466) is tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate.
What is the SMILES notation for tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate?
The canonical SMILES for tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate is CCOC(=O)C(Br)(C(=O)OCC)C(OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate?
The InChIKey is JJGPDDBCXYCGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO9/c1-6-22-11(18)15(17,12(19)23-7-2)16(26-10-5,13(20)24-8-3)14(21)25-9-4/h6-10H2,1-5H3.
What are the key properties of tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate?
tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate has a molecular weight of 441.27 g/mol, XLogP of 1.15, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate is sourced from PubChem (CID 71337466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).