tert-butyl 4-(3-bromoprop-1-enyl)benzoate

C14H17BrO2 — CID 169476341

IUPACtert-butyl 4-(3-bromoprop-1-enyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C=CCBr)cc1
InChIInChI=1S/C14H17BrO2/c1-14(2,3)17-13(16)12-8-6-11(7-9-12)5-4-10-15/h4-9H,10H2,1-3H3
InChIKeyXJLGCVIOUQEQMT-UHFFFAOYSA-N
MW297.19 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl 4-(3-bromoprop-1-enyl)benzoate

tert-butyl 4-(3-bromoprop-1-enyl)benzoate (PubChem CID 169476341) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is tert-butyl 4-(3-bromoprop-1-enyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromoprop-1-enyl)benzoate
PubChem CID169476341
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Nametert-butyl 4-(3-bromoprop-1-enyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C=CCBr)cc1
InChIInChI=1S/C14H17BrO2/c1-14(2,3)17-13(16)12-8-6-11(7-9-12)5-4-10-15/h4-9H,10H2,1-3H3
InChIKeyXJLGCVIOUQEQMT-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromoprop-1-enyl)benzoate?
The IUPAC name of tert-butyl 4-(3-bromoprop-1-enyl)benzoate (CID 169476341) is tert-butyl 4-(3-bromoprop-1-enyl)benzoate.
What is the SMILES notation for tert-butyl 4-(3-bromoprop-1-enyl)benzoate?
The canonical SMILES for tert-butyl 4-(3-bromoprop-1-enyl)benzoate is CC(C)(C)OC(=O)c1ccc(C=CCBr)cc1.
What is the InChIKey of tert-butyl 4-(3-bromoprop-1-enyl)benzoate?
The InChIKey is XJLGCVIOUQEQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-14(2,3)17-13(16)12-8-6-11(7-9-12)5-4-10-15/h4-9H,10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromoprop-1-enyl)benzoate?
tert-butyl 4-(3-bromoprop-1-enyl)benzoate has a molecular weight of 297.19 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromoprop-1-enyl)benzoate is sourced from PubChem (CID 169476341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).