ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate

C6H9Br3O3 — CID 14848524

IUPACethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(O)C(Br)(Br)Br
InChIInChI=1S/C6H9Br3O3/c1-3-12-4(10)5(2,11)6(7,8)9/h11H,3H2,1-2H3
InChIKeyZZFSYFAXFGVQNK-UHFFFAOYSA-N
MW368.85 g/mol
LogP2.14
Rot. Bonds2

About ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate

ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate (PubChem CID 14848524) has the molecular formula C6H9Br3O3 and a molecular weight of 368.85 g/mol. Its IUPAC name is ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
PubChem CID14848524
Molecular FormulaC6H9Br3O3
Molecular Weight368.85 g/mol
Exact Mass365.81
IUPAC Nameethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(O)C(Br)(Br)Br
InChIInChI=1S/C6H9Br3O3/c1-3-12-4(10)5(2,11)6(7,8)9/h11H,3H2,1-2H3
InChIKeyZZFSYFAXFGVQNK-UHFFFAOYSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2,2-dibromobutanoate
CID 11265786
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethyl 5-amino-2-bromo-2-methylpentanoate
CID 155676836
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate
CID 157428087
3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
CID 21329498

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate (CID 14848524) is ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate is CCOC(=O)C(C)(O)C(Br)(Br)Br.
What is the InChIKey of ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate?
The InChIKey is ZZFSYFAXFGVQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Br3O3/c1-3-12-4(10)5(2,11)6(7,8)9/h11H,3H2,1-2H3.
What are the key properties of ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate?
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate has a molecular weight of 368.85 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 14848524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).