ethyl (2Z,4E)-2-bromohexa-2,4-dienoate

C8H11BrO2 — CID 23250483

IUPACethyl (2Z,4E)-2-bromohexa-2,4-dienoate
SMILESC/C=C/C=C(\Br)C(=O)OCC
InChIInChI=1S/C8H11BrO2/c1-3-5-6-7(9)8(10)11-4-2/h3,5-6H,4H2,1-2H3/b5-3+,7-6-
InChIKeyPFQKATBGMBCUDG-WZWXSLMZSA-N
MW219.08 g/mol
LogP2.40
Rot. Bonds3

About ethyl (2Z,4E)-2-bromohexa-2,4-dienoate

ethyl (2Z,4E)-2-bromohexa-2,4-dienoate (PubChem CID 23250483) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is ethyl (2Z,4E)-2-bromohexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2-bromohexa-2,4-dienoate
PubChem CID23250483
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Nameethyl (2Z,4E)-2-bromohexa-2,4-dienoate
SMILESC/C=C/C=C(\Br)C(=O)OCC
InChIInChI=1S/C8H11BrO2/c1-3-5-6-7(9)8(10)11-4-2/h3,5-6H,4H2,1-2H3/b5-3+,7-6-
InChIKeyPFQKATBGMBCUDG-WZWXSLMZSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl (2Z,4E)-2-bromohexa-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-2-bromohexa-2,4-dienoate (CID 23250483) is ethyl (2Z,4E)-2-bromohexa-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-2-bromohexa-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-2-bromohexa-2,4-dienoate is C/C=C/C=C(\Br)C(=O)OCC.
What is the InChIKey of ethyl (2Z,4E)-2-bromohexa-2,4-dienoate?
The InChIKey is PFQKATBGMBCUDG-WZWXSLMZSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-3-5-6-7(9)8(10)11-4-2/h3,5-6H,4H2,1-2H3/b5-3+,7-6-.
What are the key properties of ethyl (2Z,4E)-2-bromohexa-2,4-dienoate?
ethyl (2Z,4E)-2-bromohexa-2,4-dienoate has a molecular weight of 219.08 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2-bromohexa-2,4-dienoate is sourced from PubChem (CID 23250483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).