tert-butyl 2-(4-bromobut-1-ynyl)benzoate

C15H17BrO2 — CID 170467009

IUPACtert-butyl 2-(4-bromobut-1-ynyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C#CCCBr
InChIInChI=1S/C15H17BrO2/c1-15(2,3)18-14(17)13-10-5-4-8-12(13)9-6-7-11-16/h4-5,8,10H,7,11H2,1-3H3
InChIKeyBNASMMYCPKIJDA-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl 2-(4-bromobut-1-ynyl)benzoate

tert-butyl 2-(4-bromobut-1-ynyl)benzoate (PubChem CID 170467009) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is tert-butyl 2-(4-bromobut-1-ynyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromobut-1-ynyl)benzoate
PubChem CID170467009
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Nametert-butyl 2-(4-bromobut-1-ynyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C#CCCBr
InChIInChI=1S/C15H17BrO2/c1-15(2,3)18-14(17)13-10-5-4-8-12(13)9-6-7-11-16/h4-5,8,10H,7,11H2,1-3H3
InChIKeyBNASMMYCPKIJDA-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
CID 71111006
CID 71111006
tert-butyl 2-(6-bromohexoxy)benzoate
CID 166524944
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate
CID 153324368
2-pent-1-ynylbenzoic acid
CID 10419975
tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
CID 51356016
2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid
CID 170466678
tert-butyl 2-(2-hydroxyethyl)benzoate
CID 139709867
1-(4-bromobut-1-ynyl)-2-ethoxybenzene
CID 170465998
tert-butyl 3-cyano-2-iodobenzoate
CID 141156234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromobut-1-ynyl)benzoate?
The IUPAC name of tert-butyl 2-(4-bromobut-1-ynyl)benzoate (CID 170467009) is tert-butyl 2-(4-bromobut-1-ynyl)benzoate.
What is the SMILES notation for tert-butyl 2-(4-bromobut-1-ynyl)benzoate?
The canonical SMILES for tert-butyl 2-(4-bromobut-1-ynyl)benzoate is CC(C)(C)OC(=O)c1ccccc1C#CCCBr.
What is the InChIKey of tert-butyl 2-(4-bromobut-1-ynyl)benzoate?
The InChIKey is BNASMMYCPKIJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO2/c1-15(2,3)18-14(17)13-10-5-4-8-12(13)9-6-7-11-16/h4-5,8,10H,7,11H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromobut-1-ynyl)benzoate?
tert-butyl 2-(4-bromobut-1-ynyl)benzoate has a molecular weight of 309.20 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromobut-1-ynyl)benzoate is sourced from PubChem (CID 170467009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).