4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate

C11H11BrO8 — CID 173141072

IUPAC4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OC(C(=O)Br)C(=O)OC(C)=O
InChIInChI=1S/C11H11BrO8/c1-3-18-7(14)4-5-8(15)20-9(10(12)16)11(17)19-6(2)13/h4-5,9H,3H2,1-2H3
InChIKeyVRXKPXCPXIUXKF-UHFFFAOYSA-N
MW351.11 g/mol
LogP0.03
Rot. Bonds6

About 4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate

4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate (PubChem CID 173141072) has the molecular formula C11H11BrO8 and a molecular weight of 351.11 g/mol. Its IUPAC name is 4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate.

Molecular Properties

Compound Name4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate
PubChem CID173141072
Molecular FormulaC11H11BrO8
Molecular Weight351.11 g/mol
Exact Mass349.96
IUPAC Name4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OC(C(=O)Br)C(=O)OC(C)=O
InChIInChI=1S/C11H11BrO8/c1-3-18-7(14)4-5-8(15)20-9(10(12)16)11(17)19-6(2)13/h4-5,9H,3H2,1-2H3
InChIKeyVRXKPXCPXIUXKF-UHFFFAOYSA-N
XLogP0.03
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.11
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-(2-acetyloxy-1-bromo-2-oxoethyl) 1-O-ethyl (Z)-but-2-enedioate
CID 87705988
4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141247
4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
CID 87706811
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
2-bromopropane;diethyl but-2-enedioate
CID 158645585
4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 87707085
4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141154
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851687
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate?
The IUPAC name of 4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate (CID 173141072) is 4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate.
What is the SMILES notation for 4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate?
The canonical SMILES for 4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate is CCOC(=O)C=CC(=O)OC(C(=O)Br)C(=O)OC(C)=O.
What is the InChIKey of 4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate?
The InChIKey is VRXKPXCPXIUXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO8/c1-3-18-7(14)4-5-8(15)20-9(10(12)16)11(17)19-6(2)13/h4-5,9H,3H2,1-2H3.
What are the key properties of 4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate?
4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate has a molecular weight of 351.11 g/mol, XLogP of 0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate is sourced from PubChem (CID 173141072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).