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

C13H16Br2O8 — CID 11037876

IUPAC1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate
SMILESCOC(=O)COC(=O)/C(Br)=C(\Br)C(=O)OCC(C)(C)C(=O)OC
InChIInChI=1S/C13H16Br2O8/c1-13(2,12(19)21-4)6-23-11(18)9(15)8(14)10(17)22-5-7(16)20-3/h5-6H2,1-4H3/b9-8+
InChIKeyBKSUTDCWCLHQEI-CMDGGOBGSA-N
MW460.07 g/mol
LogP1.45
Rot. Bonds7

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

1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate (PubChem CID 11037876) has the molecular formula C13H16Br2O8 and a molecular weight of 460.07 g/mol. Its IUPAC name is 1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate.

Molecular Properties

Compound Name1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate
PubChem CID11037876
Molecular FormulaC13H16Br2O8
Molecular Weight460.07 g/mol
Exact Mass457.92
IUPAC Name1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate
SMILESCOC(=O)COC(=O)/C(Br)=C(\Br)C(=O)OCC(C)(C)C(=O)OC
InChIInChI=1S/C13H16Br2O8/c1-13(2,12(19)21-4)6-23-11(18)9(15)8(14)10(17)22-5-7(16)20-3/h5-6H2,1-4H3/b9-8+
InChIKeyBKSUTDCWCLHQEI-CMDGGOBGSA-N
XLogP1.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.07
LogP ≤ 51.45
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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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate?
The IUPAC name of 1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate (CID 11037876) is 1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate.
What is the SMILES notation for 1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate?
The canonical SMILES for 1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate is COC(=O)COC(=O)/C(Br)=C(\Br)C(=O)OCC(C)(C)C(=O)OC.
What is the InChIKey of 1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate?
The InChIKey is BKSUTDCWCLHQEI-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16Br2O8/c1-13(2,12(19)21-4)6-23-11(18)9(15)8(14)10(17)22-5-7(16)20-3/h5-6H2,1-4H3/b9-8+.
What are the key properties of 1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate?
1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate has a molecular weight of 460.07 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-O-(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate is sourced from PubChem (CID 11037876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).