triethyl 1,2-dibromoethane-1,1,2-tricarboxylate

C11H16Br2O6 — CID 121223681

IUPACtriethyl 1,2-dibromoethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(Br)C(Br)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H16Br2O6/c1-4-17-8(14)7(12)11(13,9(15)18-5-2)10(16)19-6-3/h7H,4-6H2,1-3H3
InChIKeyJDROHQMDEZJMMG-UHFFFAOYSA-N
MW404.05 g/mol
LogP1.57
Rot. Bonds7

About triethyl 1,2-dibromoethane-1,1,2-tricarboxylate

triethyl 1,2-dibromoethane-1,1,2-tricarboxylate (PubChem CID 121223681) has the molecular formula C11H16Br2O6 and a molecular weight of 404.05 g/mol. Its IUPAC name is triethyl 1,2-dibromoethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1,2-dibromoethane-1,1,2-tricarboxylate
PubChem CID121223681
Molecular FormulaC11H16Br2O6
Molecular Weight404.05 g/mol
Exact Mass401.93
IUPAC Nametriethyl 1,2-dibromoethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(Br)C(Br)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H16Br2O6/c1-4-17-8(14)7(12)11(13,9(15)18-5-2)10(16)19-6-3/h7H,4-6H2,1-3H3
InChIKeyJDROHQMDEZJMMG-UHFFFAOYSA-N
XLogP1.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.05
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
ethane;ethyl 2-bromo-2-methylpropanoate
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CID 11265786
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate
CID 101158385
tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate
CID 71337466
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
ethyl 3-bromo-2,2-dimethylheptanoate
CID 167616501
ethyl 2-bromo-2-sulfanylacetate
CID 87714166

Frequently Asked Questions

What is the IUPAC name of triethyl 1,2-dibromoethane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 1,2-dibromoethane-1,1,2-tricarboxylate (CID 121223681) is triethyl 1,2-dibromoethane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 1,2-dibromoethane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 1,2-dibromoethane-1,1,2-tricarboxylate is CCOC(=O)C(Br)C(Br)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 1,2-dibromoethane-1,1,2-tricarboxylate?
The InChIKey is JDROHQMDEZJMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Br2O6/c1-4-17-8(14)7(12)11(13,9(15)18-5-2)10(16)19-6-3/h7H,4-6H2,1-3H3.
What are the key properties of triethyl 1,2-dibromoethane-1,1,2-tricarboxylate?
triethyl 1,2-dibromoethane-1,1,2-tricarboxylate has a molecular weight of 404.05 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1,2-dibromoethane-1,1,2-tricarboxylate is sourced from PubChem (CID 121223681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).