diethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate

C14H21BrO4 — CID 11371008

IUPACdiethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate
SMILESC=CCCC(CC(=C)Br)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H21BrO4/c1-5-8-9-14(10-11(4)15,12(16)18-6-2)13(17)19-7-3/h5H,1,4,6-10H2,2-3H3
InChIKeyQIIOCYIIOPQABJ-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.36
Rot. Bonds9

About diethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate

diethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate (PubChem CID 11371008) has the molecular formula C14H21BrO4 and a molecular weight of 333.22 g/mol. Its IUPAC name is diethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate
PubChem CID11371008
Molecular FormulaC14H21BrO4
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Namediethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate
SMILESC=CCCC(CC(=C)Br)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H21BrO4/c1-5-8-9-14(10-11(4)15,12(16)18-6-2)13(17)19-7-3/h5H,1,4,6-10H2,2-3H3
InChIKeyQIIOCYIIOPQABJ-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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-but-3-enylpropanedioate?
The IUPAC name of diethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate (CID 11371008) is diethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate.
What is the SMILES notation for diethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate?
The canonical SMILES for diethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate is C=CCCC(CC(=C)Br)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate?
The InChIKey is QIIOCYIIOPQABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO4/c1-5-8-9-14(10-11(4)15,12(16)18-6-2)13(17)19-7-3/h5H,1,4,6-10H2,2-3H3.
What are the key properties of diethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate?
diethyl 2-(2-bromoprop-2-enyl)-2-but-3-enylpropanedioate has a molecular weight of 333.22 g/mol, XLogP of 3.36, 9 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-but-3-enylpropanedioate is sourced from PubChem (CID 11371008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).