ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate

C14H21BrO2 — CID 144556613

IUPACethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
SMILESCC.CCOC(=O)C(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2.C2H6/c1-4-15-11(14)12(2,3)9-5-7-10(13)8-6-9;1-2/h5-8H,4H2,1-3H3;1-2H3
InChIKeyQEIQIYBHZDAEJG-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.32
Rot. Bonds3

About ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate

ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate (PubChem CID 144556613) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
PubChem CID144556613
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Nameethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
SMILESCC.CCOC(=O)C(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2.C2H6/c1-4-15-11(14)12(2,3)9-5-7-10(13)8-6-9;1-2/h5-8H,4H2,1-3H3;1-2H3
InChIKeyQEIQIYBHZDAEJG-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
CID 70583800
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate
CID 87118214
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate
CID 71742853
ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
CID 22718779
ethyl 2-methyl-2-(6-methyl-3-pyridinyl)propanoate
CID 63158204
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate?
The IUPAC name of ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate (CID 144556613) is ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate.
What is the SMILES notation for ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate?
The canonical SMILES for ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate is CC.CCOC(=O)C(C)(C)c1ccc(Br)cc1.
What is the InChIKey of ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate?
The InChIKey is QEIQIYBHZDAEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2.C2H6/c1-4-15-11(14)12(2,3)9-5-7-10(13)8-6-9;1-2/h5-8H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate?
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate has a molecular weight of 301.22 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate is sourced from PubChem (CID 144556613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).