ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate

C15H27Br3O6 — CID 88617504

IUPACethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate
SMILESCCOC(=O)C(Br)CC.CCOC(=O)C(C)Br.CCOC(=O)CBr
InChIInChI=1S/C6H11BrO2.C5H9BrO2.C4H7BrO2/c1-3-5(7)6(8)9-4-2;1-3-8-5(7)4(2)6;1-2-7-4(6)3-5/h5H,3-4H2,1-2H3;4H,3H2,1-2H3;2-3H2,1H3
InChIKeyRUUOKXPGRBMAIZ-UHFFFAOYSA-N
MW543.09 g/mol
LogP4.00
Rot. Bonds7

About ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate

ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate (PubChem CID 88617504) has the molecular formula C15H27Br3O6 and a molecular weight of 543.09 g/mol. Its IUPAC name is ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate.

Molecular Properties

Compound Nameethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate
PubChem CID88617504
Molecular FormulaC15H27Br3O6
Molecular Weight543.09 g/mol
Exact Mass539.94
IUPAC Nameethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate
SMILESCCOC(=O)C(Br)CC.CCOC(=O)C(C)Br.CCOC(=O)CBr
InChIInChI=1S/C6H11BrO2.C5H9BrO2.C4H7BrO2/c1-3-5(7)6(8)9-4-2;1-3-8-5(7)4(2)6;1-2-7-4(6)3-5/h5H,3-4H2,1-2H3;4H,3H2,1-2H3;2-3H2,1H3
InChIKeyRUUOKXPGRBMAIZ-UHFFFAOYSA-N
XLogP4.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.09
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-bromopropanoate
CID 7003709
diethyl (2S)-2-bromobutanedioate
CID 10422366
dimethylsulfanium;ethyl 2-bromoacetate
CID 22119103
ethyl (2R)-2,5-dibromopentanoate
CID 98051251
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 2-bromo-4-hydroxybutanoate
CID 13439669
heptyl 2-bromobutanoate
CID 527510
(2S)-2-bromobutanamide
CID 51414846
propanoyl 2-bromopropanoate
CID 87180539
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl (2S)-3-bromo-2-methylpropanoate
CID 12730420
ethyl 2-bromo-4-iodobutanoate
CID 58845550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate?
The IUPAC name of ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate (CID 88617504) is ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate.
What is the SMILES notation for ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate?
The canonical SMILES for ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate is CCOC(=O)C(Br)CC.CCOC(=O)C(C)Br.CCOC(=O)CBr.
What is the InChIKey of ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate?
The InChIKey is RUUOKXPGRBMAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO2.C5H9BrO2.C4H7BrO2/c1-3-5(7)6(8)9-4-2;1-3-8-5(7)4(2)6;1-2-7-4(6)3-5/h5H,3-4H2,1-2H3;4H,3H2,1-2H3;2-3H2,1H3.
What are the key properties of ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate?
ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate has a molecular weight of 543.09 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate is sourced from PubChem (CID 88617504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).