diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate

C13H19BrO4 — CID 11809319

IUPACdiethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC(=C)Br)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H19BrO4/c1-5-8-13(9-10(4)14,11(15)17-6-2)12(16)18-7-3/h5H,1,4,6-9H2,2-3H3
InChIKeyCPKJNTXNRSEKSN-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.97
Rot. Bonds8

About diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate

diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate (PubChem CID 11809319) has the molecular formula C13H19BrO4 and a molecular weight of 319.20 g/mol. Its IUPAC name is diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate
PubChem CID11809319
Molecular FormulaC13H19BrO4
Molecular Weight319.20 g/mol
Exact Mass318.05
IUPAC Namediethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC(=C)Br)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H19BrO4/c1-5-8-13(9-10(4)14,11(15)17-6-2)12(16)18-7-3/h5H,1,4,6-9H2,2-3H3
InChIKeyCPKJNTXNRSEKSN-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate (CID 11809319) is diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate is C=CCC(CC(=C)Br)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate?
The InChIKey is CPKJNTXNRSEKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO4/c1-5-8-13(9-10(4)14,11(15)17-6-2)12(16)18-7-3/h5H,1,4,6-9H2,2-3H3.
What are the key properties of diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate?
diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate has a molecular weight of 319.20 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-bromoprop-2-enyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11809319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).