2,2-dimethylpropyl 4-bromobenzoate

C12H15BrO2 — CID 11054767

IUPAC2,2-dimethylpropyl 4-bromobenzoate
SMILESCC(C)(C)COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-12(2,3)8-15-11(14)9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3
InChIKeyOOIUADIZMZOQJT-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.65
Rot. Bonds2

About 2,2-dimethylpropyl 4-bromobenzoate

2,2-dimethylpropyl 4-bromobenzoate (PubChem CID 11054767) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-bromobenzoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-bromobenzoate
PubChem CID11054767
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2,2-dimethylpropyl 4-bromobenzoate
SMILESCC(C)(C)COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-12(2,3)8-15-11(14)9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3
InChIKeyOOIUADIZMZOQJT-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate
CID 138572836
2,2-dimethylpropyl 2-bromobenzoate
CID 603297
propyl 4-(4-bromophenyl)benzoate
CID 54182451
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate
CID 7889691
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
octadecyl 4-bromobenzoate
CID 543643
(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate
CID 141227956
acetyl 4-bromobenzoate
CID 12637961
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 87698380
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-bromobenzoate?
The IUPAC name of 2,2-dimethylpropyl 4-bromobenzoate (CID 11054767) is 2,2-dimethylpropyl 4-bromobenzoate.
What is the SMILES notation for 2,2-dimethylpropyl 4-bromobenzoate?
The canonical SMILES for 2,2-dimethylpropyl 4-bromobenzoate is CC(C)(C)COC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2,2-dimethylpropyl 4-bromobenzoate?
The InChIKey is OOIUADIZMZOQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-12(2,3)8-15-11(14)9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 4-bromobenzoate?
2,2-dimethylpropyl 4-bromobenzoate has a molecular weight of 271.15 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-bromobenzoate is sourced from PubChem (CID 11054767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).