diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate

C14H21BrO4 — CID 101369173

IUPACdiethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/CBr)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H21BrO4/c1-4-9-14(10-7-8-11-15,12(16)18-5-2)13(17)19-6-3/h4,7-8H,1,5-6,9-11H2,2-3H3/b8-7+
InChIKeyRHUVYDJHEAFBGG-BQYQJAHWSA-N
MW333.22 g/mol
LogP3.02
Rot. Bonds9

About diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate

diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 101369173) has the molecular formula C14H21BrO4 and a molecular weight of 333.22 g/mol. Its IUPAC name is diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID101369173
Molecular FormulaC14H21BrO4
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Namediethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/CBr)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H21BrO4/c1-4-9-14(10-7-8-11-15,12(16)18-5-2)13(17)19-6-3/h4,7-8H,1,5-6,9-11H2,2-3H3/b8-7+
InChIKeyRHUVYDJHEAFBGG-BQYQJAHWSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate (CID 101369173) is diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/CBr)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is RHUVYDJHEAFBGG-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H21BrO4/c1-4-9-14(10-7-8-11-15,12(16)18-5-2)13(17)19-6-3/h4,7-8H,1,5-6,9-11H2,2-3H3/b8-7+.
What are the key properties of diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate?
diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 333.22 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-bromobut-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 101369173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).