propyl (E)-4-bromobut-2-enoate

C7H11BrO2 — CID 90678117

IUPACpropyl (E)-4-bromobut-2-enoate
SMILESCCCOC(=O)/C=C/CBr
InChIInChI=1S/C7H11BrO2/c1-2-6-10-7(9)4-3-5-8/h3-4H,2,5-6H2,1H3/b4-3+
InChIKeyQJOVEPDUEBNZGU-ONEGZZNKSA-N
MW207.07 g/mol
LogP1.89
Rot. Bonds4

About propyl (E)-4-bromobut-2-enoate

propyl (E)-4-bromobut-2-enoate (PubChem CID 90678117) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is propyl (E)-4-bromobut-2-enoate.

Molecular Properties

Compound Namepropyl (E)-4-bromobut-2-enoate
PubChem CID90678117
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Namepropyl (E)-4-bromobut-2-enoate
SMILESCCCOC(=O)/C=C/CBr
InChIInChI=1S/C7H11BrO2/c1-2-6-10-7(9)4-3-5-8/h3-4H,2,5-6H2,1H3/b4-3+
InChIKeyQJOVEPDUEBNZGU-ONEGZZNKSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl (E)-4-bromobut-2-enoate?
The IUPAC name of propyl (E)-4-bromobut-2-enoate (CID 90678117) is propyl (E)-4-bromobut-2-enoate.
What is the SMILES notation for propyl (E)-4-bromobut-2-enoate?
The canonical SMILES for propyl (E)-4-bromobut-2-enoate is CCCOC(=O)/C=C/CBr.
What is the InChIKey of propyl (E)-4-bromobut-2-enoate?
The InChIKey is QJOVEPDUEBNZGU-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-2-6-10-7(9)4-3-5-8/h3-4H,2,5-6H2,1H3/b4-3+.
What are the key properties of propyl (E)-4-bromobut-2-enoate?
propyl (E)-4-bromobut-2-enoate has a molecular weight of 207.07 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-4-bromobut-2-enoate is sourced from PubChem (CID 90678117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).