bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate

C10H10Br2O8 — CID 10993453

IUPACbis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate
SMILESCOC(=O)COC(=O)/C(Br)=C(\Br)C(=O)OCC(=O)OC
InChIInChI=1S/C10H10Br2O8/c1-17-5(13)3-19-9(15)7(11)8(12)10(16)20-4-6(14)18-2/h3-4H2,1-2H3/b8-7+
InChIKeyGKBYHWLQQRDYON-BQYQJAHWSA-N
MW417.99 g/mol
LogP0.42
Rot. Bonds6

About bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate

bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate (PubChem CID 10993453) has the molecular formula C10H10Br2O8 and a molecular weight of 417.99 g/mol. Its IUPAC name is bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate.

Molecular Properties

Compound Namebis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate
PubChem CID10993453
Molecular FormulaC10H10Br2O8
Molecular Weight417.99 g/mol
Exact Mass415.87
IUPAC Namebis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate
SMILESCOC(=O)COC(=O)/C(Br)=C(\Br)C(=O)OCC(=O)OC
InChIInChI=1S/C10H10Br2O8/c1-17-5(13)3-19-9(15)7(11)8(12)10(16)20-4-6(14)18-2/h3-4H2,1-2H3/b8-7+
InChIKeyGKBYHWLQQRDYON-BQYQJAHWSA-N
XLogP0.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (Z)-2,3-dibromobut-2-enedioate
CID 12279931
e-alpha,beta-Dibromo-but-2-enedioic acid diethyl ester
CID 12279932
dipropyl (E)-2,3-dibromobut-2-enedioate
CID 10882856
4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate
CID 11024798
1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate
CID 11037876
4-O-(2-methoxyethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate
CID 11110753
diethyl (Z)-2-bromo-3-methoxybut-2-enedioate
CID 15312019
Diethyl 2,3-dibromobut-2-enedioate
CID 85437372
dipropyl (Z)-2,3-dibromobut-2-enedioate
CID 170343735
bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (E)-2,3-dibromobut-2-enedioate
CID 10940060
bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate
CID 10951562
bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate
CID 11059347

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate?
The IUPAC name of bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate (CID 10993453) is bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate.
What is the SMILES notation for bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate?
The canonical SMILES for bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate is COC(=O)COC(=O)/C(Br)=C(\Br)C(=O)OCC(=O)OC.
What is the InChIKey of bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate?
The InChIKey is GKBYHWLQQRDYON-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H10Br2O8/c1-17-5(13)3-19-9(15)7(11)8(12)10(16)20-4-6(14)18-2/h3-4H2,1-2H3/b8-7+.
What are the key properties of bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate?
bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate has a molecular weight of 417.99 g/mol, XLogP of 0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate is sourced from PubChem (CID 10993453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).