4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate

C8H10Br2O5 — CID 11110753

IUPAC4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate
SMILESCOCCOC(=O)/C(Br)=C(\Br)C(=O)OC
InChIInChI=1S/C8H10Br2O5/c1-13-3-4-15-8(12)6(10)5(9)7(11)14-2/h3-4H2,1-2H3/b6-5+
InChIKeyWNBYJQWCBBRIJF-AATRIKPKSA-N
MW345.97 g/mol
LogP1.35
Rot. Bonds5

About 4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate

4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate (PubChem CID 11110753) has the molecular formula C8H10Br2O5 and a molecular weight of 345.97 g/mol. Its IUPAC name is 4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate.

Molecular Properties

Compound Name4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate
PubChem CID11110753
Molecular FormulaC8H10Br2O5
Molecular Weight345.97 g/mol
Exact Mass343.89
IUPAC Name4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate
SMILESCOCCOC(=O)/C(Br)=C(\Br)C(=O)OC
InChIInChI=1S/C8H10Br2O5/c1-13-3-4-15-8(12)6(10)5(9)7(11)14-2/h3-4H2,1-2H3/b6-5+
InChIKeyWNBYJQWCBBRIJF-AATRIKPKSA-N
XLogP1.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.97
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate?
The IUPAC name of 4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate (CID 11110753) is 4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate.
What is the SMILES notation for 4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate?
The canonical SMILES for 4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate is COCCOC(=O)/C(Br)=C(\Br)C(=O)OC.
What is the InChIKey of 4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate?
The InChIKey is WNBYJQWCBBRIJF-AATRIKPKSA-N. The full InChI is InChI=1S/C8H10Br2O5/c1-13-3-4-15-8(12)6(10)5(9)7(11)14-2/h3-4H2,1-2H3/b6-5+.
What are the key properties of 4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate?
4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate has a molecular weight of 345.97 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate is sourced from PubChem (CID 11110753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).