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

C8H8Br2O6 — CID 11024798

IUPAC4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate
SMILESCOC(=O)COC(=O)/C(Br)=C(\Br)C(=O)OC
InChIInChI=1S/C8H8Br2O6/c1-14-4(11)3-16-8(13)6(10)5(9)7(12)15-2/h3H2,1-2H3/b6-5+
InChIKeyKEASJBQRQACMKO-AATRIKPKSA-N
MW359.95 g/mol
LogP0.88
Rot. Bonds4

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

4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate (PubChem CID 11024798) has the molecular formula C8H8Br2O6 and a molecular weight of 359.95 g/mol. Its IUPAC name is 4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate.

Molecular Properties

Compound Name4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate
PubChem CID11024798
Molecular FormulaC8H8Br2O6
Molecular Weight359.95 g/mol
Exact Mass357.87
IUPAC Name4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate
SMILESCOC(=O)COC(=O)/C(Br)=C(\Br)C(=O)OC
InChIInChI=1S/C8H8Br2O6/c1-14-4(11)3-16-8(13)6(10)5(9)7(12)15-2/h3H2,1-2H3/b6-5+
InChIKeyKEASJBQRQACMKO-AATRIKPKSA-N
XLogP0.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.95
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
(2-methoxy-2-oxoethyl) 2-methylidenebutanoate
CID 137398094
(2-methoxy-2-oxoethyl) 2-aminoacetate
CID 87368434
bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate
CID 11123969
(2-methoxy-2-oxoethyl) 2-methylpropanoate
CID 18740014
methyl 2-prop-1-en-2-yloxyacetate
CID 90436519
1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate
CID 139903610
methyl 2-bromoacetate
CID 10487067
(2-methoxy-2-oxoethyl) 2-hydroxypropanoate
CID 19788816
(E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium
CID 54683704
dimethyl oxalate;hydrochloride
CID 172754902
4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate
CID 139903707

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate?
The IUPAC name of 4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate (CID 11024798) is 4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate.
What is the SMILES notation for 4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate?
The canonical SMILES for 4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate is COC(=O)COC(=O)/C(Br)=C(\Br)C(=O)OC.
What is the InChIKey of 4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate?
The InChIKey is KEASJBQRQACMKO-AATRIKPKSA-N. The full InChI is InChI=1S/C8H8Br2O6/c1-14-4(11)3-16-8(13)6(10)5(9)7(12)15-2/h3H2,1-2H3/b6-5+.
What are the key properties of 4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate?
4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate has a molecular weight of 359.95 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate is sourced from PubChem (CID 11024798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).