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

C7H9BrO2 — CID 13368049

IUPACmethyl (2E,4Z)-4-bromohexa-2,4-dienoate
SMILESC/C=C(Br)/C=C/C(=O)OC
InChIInChI=1S/C7H9BrO2/c1-3-6(8)4-5-7(9)10-2/h3-5H,1-2H3/b5-4+,6-3-
InChIKeyLAIOCYYNVQBLDG-FQYFJTKBSA-N
MW205.05 g/mol
LogP2.01
Rot. Bonds2

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

methyl (2E,4Z)-4-bromohexa-2,4-dienoate (PubChem CID 13368049) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is methyl (2E,4Z)-4-bromohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-4-bromohexa-2,4-dienoate
PubChem CID13368049
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Namemethyl (2E,4Z)-4-bromohexa-2,4-dienoate
SMILESC/C=C(Br)/C=C/C(=O)OC
InChIInChI=1S/C7H9BrO2/c1-3-6(8)4-5-7(9)10-2/h3-5H,1-2H3/b5-4+,6-3-
InChIKeyLAIOCYYNVQBLDG-FQYFJTKBSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 52.01
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 methyl (2E,4Z)-4-bromohexa-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-4-bromohexa-2,4-dienoate (CID 13368049) is methyl (2E,4Z)-4-bromohexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-4-bromohexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-4-bromohexa-2,4-dienoate is C/C=C(Br)/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,4Z)-4-bromohexa-2,4-dienoate?
The InChIKey is LAIOCYYNVQBLDG-FQYFJTKBSA-N. The full InChI is InChI=1S/C7H9BrO2/c1-3-6(8)4-5-7(9)10-2/h3-5H,1-2H3/b5-4+,6-3-.
What are the key properties of methyl (2E,4Z)-4-bromohexa-2,4-dienoate?
methyl (2E,4Z)-4-bromohexa-2,4-dienoate has a molecular weight of 205.05 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-4-bromohexa-2,4-dienoate is sourced from PubChem (CID 13368049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).