bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate

C16H22Br2O8 — CID 11123969

IUPACbis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate
SMILESCOC(=O)C(C)(C)COC(=O)/C(Br)=C(\Br)C(=O)OCC(C)(C)C(=O)OC
InChIInChI=1S/C16H22Br2O8/c1-15(2,13(21)23-5)7-25-11(19)9(17)10(18)12(20)26-8-16(3,4)14(22)24-6/h7-8H2,1-6H3/b10-9+
InChIKeyGEHWIZPGKNGVED-MDZDMXLPSA-N
MW502.15 g/mol
LogP2.47
Rot. Bonds8

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

bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate (PubChem CID 11123969) has the molecular formula C16H22Br2O8 and a molecular weight of 502.15 g/mol. Its IUPAC name is bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate.

Molecular Properties

Compound Namebis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate
PubChem CID11123969
Molecular FormulaC16H22Br2O8
Molecular Weight502.15 g/mol
Exact Mass499.97
IUPAC Namebis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate
SMILESCOC(=O)C(C)(C)COC(=O)/C(Br)=C(\Br)C(=O)OCC(C)(C)C(=O)OC
InChIInChI=1S/C16H22Br2O8/c1-15(2,13(21)23-5)7-25-11(19)9(17)10(18)12(20)26-8-16(3,4)14(22)24-6/h7-8H2,1-6H3/b10-9+
InChIKeyGEHWIZPGKNGVED-MDZDMXLPSA-N
XLogP2.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.15
LogP ≤ 52.47
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

methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate
CID 141343255
4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate
CID 11024798
methyl 3-[(1-aminocyclopropanecarbonyl)amino]-2,2-dimethylpropanoate;hydrochloride
CID 119789332
methane;methyl 2,2-dimethylbutanoate
CID 161256043
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
methyl 3-[3-(2-methoxyethoxy)propoxy]-2,2-dimethylpropanoate
CID 103400749
methyl 2,2-dimethyl-3-[2-(methylamino)ethoxy]propanoate
CID 106939453
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride
CID 146155521
methyl (2R)-2-amino-2-bromopropanoate
CID 87903437
methyl 4-acetyloxy-2,2,4-trimethylpentanoate
CID 153354555
methyl (2R)-2-amino-3-methoxy-2-methylpropanoate
CID 45086680

Frequently Asked Questions

What is the IUPAC name of bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate?
The IUPAC name of bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate (CID 11123969) is bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate.
What is the SMILES notation for bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate?
The canonical SMILES for bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate is COC(=O)C(C)(C)COC(=O)/C(Br)=C(\Br)C(=O)OCC(C)(C)C(=O)OC.
What is the InChIKey of bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate?
The InChIKey is GEHWIZPGKNGVED-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H22Br2O8/c1-15(2,13(21)23-5)7-25-11(19)9(17)10(18)12(20)26-8-16(3,4)14(22)24-6/h7-8H2,1-6H3/b10-9+.
What are the key properties of bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate?
bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate has a molecular weight of 502.15 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate is sourced from PubChem (CID 11123969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).