diethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate

C13H17BrO6 — CID 11068046

IUPACdiethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)OC/C1=C(/C)Br
InChIInChI=1S/C13H17BrO6/c1-4-18-12(16)10(13(17)19-5-2)9-8(7(3)14)6-20-11(9)15/h9-10H,4-6H2,1-3H3/b8-7+
InChIKeyCGNNWJVRGKJICC-BQYQJAHWSA-N
MW349.18 g/mol
LogP1.57
Rot. Bonds5

About diethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate

diethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate (PubChem CID 11068046) has the molecular formula C13H17BrO6 and a molecular weight of 349.18 g/mol. Its IUPAC name is diethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate
PubChem CID11068046
Molecular FormulaC13H17BrO6
Molecular Weight349.18 g/mol
Exact Mass348.02
IUPAC Namediethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)OC/C1=C(/C)Br
InChIInChI=1S/C13H17BrO6/c1-4-18-12(16)10(13(17)19-5-2)9-8(7(3)14)6-20-11(9)15/h9-10H,4-6H2,1-3H3/b8-7+
InChIKeyCGNNWJVRGKJICC-BQYQJAHWSA-N
XLogP1.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate (CID 11068046) is diethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1C(=O)OC/C1=C(/C)Br.
What is the InChIKey of diethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate?
The InChIKey is CGNNWJVRGKJICC-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H17BrO6/c1-4-18-12(16)10(13(17)19-5-2)9-8(7(3)14)6-20-11(9)15/h9-10H,4-6H2,1-3H3/b8-7+.
What are the key properties of diethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate?
diethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate has a molecular weight of 349.18 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4Z)-4-(1-bromoethylidene)-2-oxooxolan-3-yl]propanedioate is sourced from PubChem (CID 11068046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).