ethyl 2,2-dibromobutanoate

C6H10Br2O2 — CID 11265786

IUPACethyl 2,2-dibromobutanoate
SMILESCCOC(=O)C(Br)(Br)CC
InChIInChI=1S/C6H10Br2O2/c1-3-6(7,8)5(9)10-4-2/h3-4H2,1-2H3
InChIKeyLBIXTQMSEXBQDJ-UHFFFAOYSA-N
MW273.95 g/mol
LogP2.45
Rot. Bonds3

About ethyl 2,2-dibromobutanoate

ethyl 2,2-dibromobutanoate (PubChem CID 11265786) has the molecular formula C6H10Br2O2 and a molecular weight of 273.95 g/mol. Its IUPAC name is ethyl 2,2-dibromobutanoate.

Molecular Properties

Compound Nameethyl 2,2-dibromobutanoate
PubChem CID11265786
Molecular FormulaC6H10Br2O2
Molecular Weight273.95 g/mol
Exact Mass271.90
IUPAC Nameethyl 2,2-dibromobutanoate
SMILESCCOC(=O)C(Br)(Br)CC
InChIInChI=1S/C6H10Br2O2/c1-3-6(7,8)5(9)10-4-2/h3-4H2,1-2H3
InChIKeyLBIXTQMSEXBQDJ-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.95
LogP ≤ 52.45
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

prop-2-enyl 2,2-dibromobutanoate
CID 88675636
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
diethyl 2,2-dibromopentanedioate
CID 54436079
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethyl 2,2-bis(sulfanylmethyl)butanoate
CID 87450503
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
diethyl 2,3-diethoxy-2,3-diethylbutanedioate
CID 139989312
ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate
CID 57342581
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dibromobutanoate?
The IUPAC name of ethyl 2,2-dibromobutanoate (CID 11265786) is ethyl 2,2-dibromobutanoate.
What is the SMILES notation for ethyl 2,2-dibromobutanoate?
The canonical SMILES for ethyl 2,2-dibromobutanoate is CCOC(=O)C(Br)(Br)CC.
What is the InChIKey of ethyl 2,2-dibromobutanoate?
The InChIKey is LBIXTQMSEXBQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Br2O2/c1-3-6(7,8)5(9)10-4-2/h3-4H2,1-2H3.
What are the key properties of ethyl 2,2-dibromobutanoate?
ethyl 2,2-dibromobutanoate has a molecular weight of 273.95 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dibromobutanoate is sourced from PubChem (CID 11265786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).