diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate

C12H14Br2O4 — CID 5471322

IUPACdiethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate
SMILESCCOC(=O)/C=C/C(Br)=C(Br)/C=C/C(=O)OCC
InChIInChI=1S/C12H14Br2O4/c1-3-17-11(15)7-5-9(13)10(14)6-8-12(16)18-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+,10-9+
InChIKeyJEAIMWLUSUWICZ-BISOHRNISA-N
MW382.05 g/mol
LogP3.23
Rot. Bonds6

About diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate

diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate (PubChem CID 5471322) has the molecular formula C12H14Br2O4 and a molecular weight of 382.05 g/mol. Its IUPAC name is diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate.

Molecular Properties

Compound Namediethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate
PubChem CID5471322
Molecular FormulaC12H14Br2O4
Molecular Weight382.05 g/mol
Exact Mass379.93
IUPAC Namediethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate
SMILESCCOC(=O)/C=C/C(Br)=C(Br)/C=C/C(=O)OCC
InChIInChI=1S/C12H14Br2O4/c1-3-17-11(15)7-5-9(13)10(14)6-8-12(16)18-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+,10-9+
InChIKeyJEAIMWLUSUWICZ-BISOHRNISA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate 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 (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate?
The IUPAC name of diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate (CID 5471322) is diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate.
What is the SMILES notation for diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate?
The canonical SMILES for diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate is CCOC(=O)/C=C/C(Br)=C(Br)/C=C/C(=O)OCC.
What is the InChIKey of diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate?
The InChIKey is JEAIMWLUSUWICZ-BISOHRNISA-N. The full InChI is InChI=1S/C12H14Br2O4/c1-3-17-11(15)7-5-9(13)10(14)6-8-12(16)18-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+,10-9+.
What are the key properties of diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate?
diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate has a molecular weight of 382.05 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate is sourced from PubChem (CID 5471322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).