tert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate

C14H17BrO2 — CID 21473836

IUPACtert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate
SMILESC=C(CBr)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H17BrO2/c1-10(9-15)11-5-7-12(8-6-11)13(16)17-14(2,3)4/h5-8H,1,9H2,2-4H3
InChIKeyJMMYKQMKOPYWSD-UHFFFAOYSA-N
MW297.19 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate

tert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate (PubChem CID 21473836) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is tert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate
PubChem CID21473836
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Nametert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate
SMILESC=C(CBr)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H17BrO2/c1-10(9-15)11-5-7-12(8-6-11)13(16)17-14(2,3)4/h5-8H,1,9H2,2-4H3
InChIKeyJMMYKQMKOPYWSD-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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Related Compounds

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-(3-bromoprop-1-enyl)benzoate
CID 169476341
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 4-(dimethylcarbamoyl)benzoate
CID 138647687
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
CID 162139404
CID 162139404
tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane
CID 143794489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate?
The IUPAC name of tert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate (CID 21473836) is tert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate.
What is the SMILES notation for tert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate?
The canonical SMILES for tert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate is C=C(CBr)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate?
The InChIKey is JMMYKQMKOPYWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-10(9-15)11-5-7-12(8-6-11)13(16)17-14(2,3)4/h5-8H,1,9H2,2-4H3.
What are the key properties of tert-butyl 4-(3-bromoprop-1-en-2-yl)benzoate?
tert-butyl 4-(3-bromoprop-1-en-2-yl)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-en-2-yl)benzoate is sourced from PubChem (CID 21473836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).