[(1R)-1-(4-bromophenyl)but-3-enyl] acetate

C12H13BrO2 — CID 134965930

IUPAC[(1R)-1-(4-bromophenyl)but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2/c1-3-4-12(15-9(2)14)10-5-7-11(13)8-6-10/h3,5-8,12H,1,4H2,2H3/t12-/m1/s1
InChIKeyKOVXGEIQEYORQY-GFCCVEGCSA-N
MW269.14 g/mol
LogP3.63
Rot. Bonds4

About [(1R)-1-(4-bromophenyl)but-3-enyl] acetate

[(1R)-1-(4-bromophenyl)but-3-enyl] acetate (PubChem CID 134965930) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is [(1R)-1-(4-bromophenyl)but-3-enyl] acetate.

Molecular Properties

Compound Name[(1R)-1-(4-bromophenyl)but-3-enyl] acetate
PubChem CID134965930
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name[(1R)-1-(4-bromophenyl)but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2/c1-3-4-12(15-9(2)14)10-5-7-11(13)8-6-10/h3,5-8,12H,1,4H2,2H3/t12-/m1/s1
InChIKeyKOVXGEIQEYORQY-GFCCVEGCSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-bromophenyl)but-3-enyl] acetate?
The IUPAC name of [(1R)-1-(4-bromophenyl)but-3-enyl] acetate (CID 134965930) is [(1R)-1-(4-bromophenyl)but-3-enyl] acetate.
What is the SMILES notation for [(1R)-1-(4-bromophenyl)but-3-enyl] acetate?
The canonical SMILES for [(1R)-1-(4-bromophenyl)but-3-enyl] acetate is C=CC[C@@H](OC(C)=O)c1ccc(Br)cc1.
What is the InChIKey of [(1R)-1-(4-bromophenyl)but-3-enyl] acetate?
The InChIKey is KOVXGEIQEYORQY-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-3-4-12(15-9(2)14)10-5-7-11(13)8-6-10/h3,5-8,12H,1,4H2,2H3/t12-/m1/s1.
What are the key properties of [(1R)-1-(4-bromophenyl)but-3-enyl] acetate?
[(1R)-1-(4-bromophenyl)but-3-enyl] acetate has a molecular weight of 269.14 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-bromophenyl)but-3-enyl] acetate is sourced from PubChem (CID 134965930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).