dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate

C8H6Br4O4 — CID 15415433

IUPACdimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate
SMILESCOC(=O)/C(Br)=C(Br)\C(Br)=C(\Br)C(=O)OC
InChIInChI=1S/C8H6Br4O4/c1-15-7(13)5(11)3(9)4(10)6(12)8(14)16-2/h1-2H3/b5-3-,6-4-
InChIKeyCGASOJFOJTYHQM-GLIMQPGKSA-N
MW485.75 g/mol
LogP3.34
Rot. Bonds3

About dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate

dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate (PubChem CID 15415433) has the molecular formula C8H6Br4O4 and a molecular weight of 485.75 g/mol. Its IUPAC name is dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate
PubChem CID15415433
Molecular FormulaC8H6Br4O4
Molecular Weight485.75 g/mol
Exact Mass481.70
IUPAC Namedimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate
SMILESCOC(=O)/C(Br)=C(Br)\C(Br)=C(\Br)C(=O)OC
InChIInChI=1S/C8H6Br4O4/c1-15-7(13)5(11)3(9)4(10)6(12)8(14)16-2/h1-2H3/b5-3-,6-4-
InChIKeyCGASOJFOJTYHQM-GLIMQPGKSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.75
LogP ≤ 53.34
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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Related Compounds

Dimethyl trans-2,3-Dibromobutenedioate
CID 11087957
(Z)-2,3-Dibromo-2-butenedioic acid dimethyl ester
CID 14937089
Dimethyl 2,3-dibromobut-2-enedioate
CID 71383936
dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate
CID 10019369

Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate?
The IUPAC name of dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate (CID 15415433) is dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate.
What is the SMILES notation for dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate?
The canonical SMILES for dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate is COC(=O)/C(Br)=C(Br)\C(Br)=C(\Br)C(=O)OC.
What is the InChIKey of dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate?
The InChIKey is CGASOJFOJTYHQM-GLIMQPGKSA-N. The full InChI is InChI=1S/C8H6Br4O4/c1-15-7(13)5(11)3(9)4(10)6(12)8(14)16-2/h1-2H3/b5-3-,6-4-.
What are the key properties of dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate?
dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate has a molecular weight of 485.75 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate is sourced from PubChem (CID 15415433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).