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

C12H13BrO8 — CID 173141154

IUPAC4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OC(C)(C(=O)Br)C(=O)OC(C)=O
InChIInChI=1S/C12H13BrO8/c1-4-19-8(15)5-6-9(16)21-12(3,10(13)17)11(18)20-7(2)14/h5-6H,4H2,1-3H3
InChIKeyNYOSYZRROCWHSG-UHFFFAOYSA-N
MW365.13 g/mol
LogP0.42
Rot. Bonds6

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

4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate (PubChem CID 173141154) has the molecular formula C12H13BrO8 and a molecular weight of 365.13 g/mol. Its IUPAC name is 4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate.

Molecular Properties

Compound Name4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate
PubChem CID173141154
Molecular FormulaC12H13BrO8
Molecular Weight365.13 g/mol
Exact Mass363.98
IUPAC Name4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OC(C)(C(=O)Br)C(=O)OC(C)=O
InChIInChI=1S/C12H13BrO8/c1-4-19-8(15)5-6-9(16)21-12(3,10(13)17)11(18)20-7(2)14/h5-6H,4H2,1-3H3
InChIKeyNYOSYZRROCWHSG-UHFFFAOYSA-N
XLogP0.42
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.13
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': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate
CID 173141057
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141072
4-O-(2-acetyloxy-1-bromo-2-oxoethyl) 1-O-ethyl (Z)-but-2-enedioate
CID 87705988
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
diethyl 2-acetyloxy-2-methylpropanedioate
CID 14271792

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate?
The IUPAC name of 4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate (CID 173141154) is 4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate.
What is the SMILES notation for 4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate?
The canonical SMILES for 4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate is CCOC(=O)C=CC(=O)OC(C)(C(=O)Br)C(=O)OC(C)=O.
What is the InChIKey of 4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate?
The InChIKey is NYOSYZRROCWHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO8/c1-4-19-8(15)5-6-9(16)21-12(3,10(13)17)11(18)20-7(2)14/h5-6H,4H2,1-3H3.
What are the key properties of 4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate?
4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate has a molecular weight of 365.13 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 4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate is sourced from PubChem (CID 173141154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).