diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate

C10H12Br2O4 — CID 134105484

IUPACdiethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate
SMILESCCOC(=O)/C(Br)=C/C=C(\Br)C(=O)OCC
InChIInChI=1S/C10H12Br2O4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h5-6H,3-4H2,1-2H3/b7-5-,8-6-
InChIKeyYNGPNJRBXQSNNL-SFECMWDFSA-N
MW356.01 g/mol
LogP2.67
Rot. Bonds5

About diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate

diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate (PubChem CID 134105484) has the molecular formula C10H12Br2O4 and a molecular weight of 356.01 g/mol. Its IUPAC name is diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate.

Molecular Properties

Compound Namediethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate
PubChem CID134105484
Molecular FormulaC10H12Br2O4
Molecular Weight356.01 g/mol
Exact Mass353.91
IUPAC Namediethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate
SMILESCCOC(=O)/C(Br)=C/C=C(\Br)C(=O)OCC
InChIInChI=1S/C10H12Br2O4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h5-6H,3-4H2,1-2H3/b7-5-,8-6-
InChIKeyYNGPNJRBXQSNNL-SFECMWDFSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.01
LogP ≤ 52.67
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate?
The IUPAC name of diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate (CID 134105484) is diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate.
What is the SMILES notation for diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate?
The canonical SMILES for diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate is CCOC(=O)/C(Br)=C/C=C(\Br)C(=O)OCC.
What is the InChIKey of diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate?
The InChIKey is YNGPNJRBXQSNNL-SFECMWDFSA-N. The full InChI is InChI=1S/C10H12Br2O4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h5-6H,3-4H2,1-2H3/b7-5-,8-6-.
What are the key properties of diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate?
diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate has a molecular weight of 356.01 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate is sourced from PubChem (CID 134105484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).