tert-butyl 4-bromo-2-methylbenzoate;ethane

C14H21BrO2 — CID 144552555

IUPACtert-butyl 4-bromo-2-methylbenzoate;ethane
SMILESCC.Cc1cc(Br)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C12H15BrO2.C2H6/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4;1-2/h5-7H,1-4H3;1-2H3
InChIKeyACTCATPNZRKADK-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.74
Rot. Bonds1

About tert-butyl 4-bromo-2-methylbenzoate;ethane

tert-butyl 4-bromo-2-methylbenzoate;ethane (PubChem CID 144552555) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-methylbenzoate;ethane.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-methylbenzoate;ethane
PubChem CID144552555
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Nametert-butyl 4-bromo-2-methylbenzoate;ethane
SMILESCC.Cc1cc(Br)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C12H15BrO2.C2H6/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4;1-2/h5-7H,1-4H3;1-2H3
InChIKeyACTCATPNZRKADK-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
tert-butyl 2-(4-bromo-2-methylphenyl)benzoate
CID 67943866
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
tert-butyl 5-bromo-2-sulfanylbenzoate
CID 174419688
tert-butyl 4-ethynyl-2-methylbenzoate
CID 86730029
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046
tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate
CID 90303366
tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 159349636
(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
CID 141167332
tert-butyl 4-bromo-2-piperazin-1-ylbenzoate
CID 101495798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-methylbenzoate;ethane?
The IUPAC name of tert-butyl 4-bromo-2-methylbenzoate;ethane (CID 144552555) is tert-butyl 4-bromo-2-methylbenzoate;ethane.
What is the SMILES notation for tert-butyl 4-bromo-2-methylbenzoate;ethane?
The canonical SMILES for tert-butyl 4-bromo-2-methylbenzoate;ethane is CC.Cc1cc(Br)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-bromo-2-methylbenzoate;ethane?
The InChIKey is ACTCATPNZRKADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2.C2H6/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4;1-2/h5-7H,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-bromo-2-methylbenzoate;ethane?
tert-butyl 4-bromo-2-methylbenzoate;ethane has a molecular weight of 301.22 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-methylbenzoate;ethane is sourced from PubChem (CID 144552555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).