ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate

C15H21BrO3 — CID 62396402

IUPACethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrO3/c1-5-19-14(17)13(10(2)3)15(4,18)11-6-8-12(16)9-7-11/h6-10,13,18H,5H2,1-4H3
InChIKeyIEHQAHMBPRFMON-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.49
Rot. Bonds5

About ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate

ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate (PubChem CID 62396402) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
PubChem CID62396402
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Nameethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrO3/c1-5-19-14(17)13(10(2)3)15(4,18)11-6-8-12(16)9-7-11/h6-10,13,18H,5H2,1-4H3
InChIKeyIEHQAHMBPRFMON-UHFFFAOYSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 82780485
methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394591
ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62397972
2-(4-bromophenyl)-3-methylpentan-2-ol
CID 79445926
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate
CID 62395639
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
(2S)-3-amino-2-(4-bromophenyl)butan-2-ol
CID 153252372
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate (CID 62396402) is ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate is CCOC(=O)C(C(C)C)C(C)(O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate?
The InChIKey is IEHQAHMBPRFMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-5-19-14(17)13(10(2)3)15(4,18)11-6-8-12(16)9-7-11/h6-10,13,18H,5H2,1-4H3.
What are the key properties of ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate?
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate has a molecular weight of 329.23 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate is sourced from PubChem (CID 62396402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).