1-(4-bromophenyl)but-3-enyl propanoate

C13H15BrO2 — CID 101494371

IUPAC1-(4-bromophenyl)but-3-enyl propanoate
SMILESC=CCC(OC(=O)CC)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO2/c1-3-5-12(16-13(15)4-2)10-6-8-11(14)9-7-10/h3,6-9,12H,1,4-5H2,2H3
InChIKeyVTJMVGYOHAADAS-UHFFFAOYSA-N
MW283.17 g/mol
LogP4.02
Rot. Bonds5

About 1-(4-bromophenyl)but-3-enyl propanoate

1-(4-bromophenyl)but-3-enyl propanoate (PubChem CID 101494371) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)but-3-enyl propanoate.

Molecular Properties

Compound Name1-(4-bromophenyl)but-3-enyl propanoate
PubChem CID101494371
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name1-(4-bromophenyl)but-3-enyl propanoate
SMILESC=CCC(OC(=O)CC)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO2/c1-3-5-12(16-13(15)4-2)10-6-8-11(14)9-7-10/h3,6-9,12H,1,4-5H2,2H3
InChIKeyVTJMVGYOHAADAS-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 54.02
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 1-(4-bromophenyl)but-3-enyl propanoate?
The IUPAC name of 1-(4-bromophenyl)but-3-enyl propanoate (CID 101494371) is 1-(4-bromophenyl)but-3-enyl propanoate.
What is the SMILES notation for 1-(4-bromophenyl)but-3-enyl propanoate?
The canonical SMILES for 1-(4-bromophenyl)but-3-enyl propanoate is C=CCC(OC(=O)CC)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)but-3-enyl propanoate?
The InChIKey is VTJMVGYOHAADAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-3-5-12(16-13(15)4-2)10-6-8-11(14)9-7-10/h3,6-9,12H,1,4-5H2,2H3.
What are the key properties of 1-(4-bromophenyl)but-3-enyl propanoate?
1-(4-bromophenyl)but-3-enyl propanoate has a molecular weight of 283.17 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)but-3-enyl propanoate is sourced from PubChem (CID 101494371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).