ethyl (2E,4E)-5-bromopenta-2,4-dienoate

C7H9BrO2 — CID 10921644

IUPACethyl (2E,4E)-5-bromopenta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/Br
InChIInChI=1S/C7H9BrO2/c1-2-10-7(9)5-3-4-6-8/h3-6H,2H2,1H3/b5-3+,6-4+
InChIKeyPNMILZVBDACFSN-GGWOSOGESA-N
MW205.05 g/mol
LogP2.01
Rot. Bonds3

About ethyl (2E,4E)-5-bromopenta-2,4-dienoate

ethyl (2E,4E)-5-bromopenta-2,4-dienoate (PubChem CID 10921644) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is ethyl (2E,4E)-5-bromopenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-bromopenta-2,4-dienoate
PubChem CID10921644
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Nameethyl (2E,4E)-5-bromopenta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/Br
InChIInChI=1S/C7H9BrO2/c1-2-10-7(9)5-3-4-6-8/h3-6H,2H2,1H3/b5-3+,6-4+
InChIKeyPNMILZVBDACFSN-GGWOSOGESA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 ethyl (2E,4E)-5-bromopenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-bromopenta-2,4-dienoate (CID 10921644) is ethyl (2E,4E)-5-bromopenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-bromopenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-bromopenta-2,4-dienoate is CCOC(=O)/C=C/C=C/Br.
What is the InChIKey of ethyl (2E,4E)-5-bromopenta-2,4-dienoate?
The InChIKey is PNMILZVBDACFSN-GGWOSOGESA-N. The full InChI is InChI=1S/C7H9BrO2/c1-2-10-7(9)5-3-4-6-8/h3-6H,2H2,1H3/b5-3+,6-4+.
What are the key properties of ethyl (2E,4E)-5-bromopenta-2,4-dienoate?
ethyl (2E,4E)-5-bromopenta-2,4-dienoate has a molecular weight of 205.05 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-bromopenta-2,4-dienoate is sourced from PubChem (CID 10921644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).