[(2E)-4-bromopenta-2,4-dienyl] benzoate

C12H11BrO2 — CID 154719815

IUPAC[(2E)-4-bromopenta-2,4-dienyl] benzoate
SMILESC=C(Br)/C=C/COC(=O)c1ccccc1
InChIInChI=1S/C12H11BrO2/c1-10(13)6-5-9-15-12(14)11-7-3-2-4-8-11/h2-8H,1,9H2/b6-5+
InChIKeyFXGPKJKUTZOPQV-AATRIKPKSA-N
MW267.12 g/mol
LogP3.31
Rot. Bonds4

About [(2E)-4-bromopenta-2,4-dienyl] benzoate

[(2E)-4-bromopenta-2,4-dienyl] benzoate (PubChem CID 154719815) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is [(2E)-4-bromopenta-2,4-dienyl] benzoate.

Molecular Properties

Compound Name[(2E)-4-bromopenta-2,4-dienyl] benzoate
PubChem CID154719815
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name[(2E)-4-bromopenta-2,4-dienyl] benzoate
SMILESC=C(Br)/C=C/COC(=O)c1ccccc1
InChIInChI=1S/C12H11BrO2/c1-10(13)6-5-9-15-12(14)11-7-3-2-4-8-11/h2-8H,1,9H2/b6-5+
InChIKeyFXGPKJKUTZOPQV-AATRIKPKSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
sodium;hydride;2-oxoethyl benzoate
CID 173453150
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794
formic acid;prop-2-enyl benzoate
CID 174813743
[(E)-4,4,4-trifluorobut-2-enyl] benzoate
CID 59287958
2-benzoyloxyethyl benzoate;ethene
CID 67969171
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233
[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
CID 10683011
4-(benzoyloxymethyl)penta-2,4-dienyl benzoate
CID 135032871
[(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate
CID 135038645

Frequently Asked Questions

What is the IUPAC name of [(2E)-4-bromopenta-2,4-dienyl] benzoate?
The IUPAC name of [(2E)-4-bromopenta-2,4-dienyl] benzoate (CID 154719815) is [(2E)-4-bromopenta-2,4-dienyl] benzoate.
What is the SMILES notation for [(2E)-4-bromopenta-2,4-dienyl] benzoate?
The canonical SMILES for [(2E)-4-bromopenta-2,4-dienyl] benzoate is C=C(Br)/C=C/COC(=O)c1ccccc1.
What is the InChIKey of [(2E)-4-bromopenta-2,4-dienyl] benzoate?
The InChIKey is FXGPKJKUTZOPQV-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-10(13)6-5-9-15-12(14)11-7-3-2-4-8-11/h2-8H,1,9H2/b6-5+.
What are the key properties of [(2E)-4-bromopenta-2,4-dienyl] benzoate?
[(2E)-4-bromopenta-2,4-dienyl] benzoate has a molecular weight of 267.12 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-4-bromopenta-2,4-dienyl] benzoate is sourced from PubChem (CID 154719815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).