ethane;ethyl 2-bromo-2-methylpropanoate

C8H17BrO2 — CID 142239978

IUPACethane;ethyl 2-bromo-2-methylpropanoate
SMILESCC.CCOC(=O)C(C)(C)Br
InChIInChI=1S/C6H11BrO2.C2H6/c1-4-9-5(8)6(2,3)7;1-2/h4H2,1-3H3;1-2H3
InChIKeyFOYDHONVSVUKQK-UHFFFAOYSA-N
MW225.13 g/mol
LogP2.75
Rot. Bonds2

About ethane;ethyl 2-bromo-2-methylpropanoate

ethane;ethyl 2-bromo-2-methylpropanoate (PubChem CID 142239978) has the molecular formula C8H17BrO2 and a molecular weight of 225.13 g/mol. Its IUPAC name is ethane;ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Nameethane;ethyl 2-bromo-2-methylpropanoate
PubChem CID142239978
Molecular FormulaC8H17BrO2
Molecular Weight225.13 g/mol
Exact Mass224.04
IUPAC Nameethane;ethyl 2-bromo-2-methylpropanoate
SMILESCC.CCOC(=O)C(C)(C)Br
InChIInChI=1S/C6H11BrO2.C2H6/c1-4-9-5(8)6(2,3)7;1-2/h4H2,1-3H3;1-2H3
InChIKeyFOYDHONVSVUKQK-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethyl 2,2-dibromobutanoate
CID 11265786
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
CID 153452980
hydroxymethyl 2-bromo-2-methylpropanoate
CID 23575450
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
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 ethane;ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of ethane;ethyl 2-bromo-2-methylpropanoate (CID 142239978) is ethane;ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for ethane;ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for ethane;ethyl 2-bromo-2-methylpropanoate is CC.CCOC(=O)C(C)(C)Br.
What is the InChIKey of ethane;ethyl 2-bromo-2-methylpropanoate?
The InChIKey is FOYDHONVSVUKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO2.C2H6/c1-4-9-5(8)6(2,3)7;1-2/h4H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-bromo-2-methylpropanoate?
ethane;ethyl 2-bromo-2-methylpropanoate has a molecular weight of 225.13 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 142239978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).