ethyl 2-(2-bromopropoxy)prop-2-enoate

C8H13BrO3 — CID 57254439

IUPACethyl 2-(2-bromopropoxy)prop-2-enoate
SMILESC=C(OCC(C)Br)C(=O)OCC
InChIInChI=1S/C8H13BrO3/c1-4-11-8(10)7(3)12-5-6(2)9/h6H,3-5H2,1-2H3
InChIKeyGVGIGUWXLNWRBK-UHFFFAOYSA-N
MW237.09 g/mol
LogP1.86
Rot. Bonds5

About ethyl 2-(2-bromopropoxy)prop-2-enoate

ethyl 2-(2-bromopropoxy)prop-2-enoate (PubChem CID 57254439) has the molecular formula C8H13BrO3 and a molecular weight of 237.09 g/mol. Its IUPAC name is ethyl 2-(2-bromopropoxy)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2-bromopropoxy)prop-2-enoate
PubChem CID57254439
Molecular FormulaC8H13BrO3
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Nameethyl 2-(2-bromopropoxy)prop-2-enoate
SMILESC=C(OCC(C)Br)C(=O)OCC
InChIInChI=1S/C8H13BrO3/c1-4-11-8(10)7(3)12-5-6(2)9/h6H,3-5H2,1-2H3
InChIKeyGVGIGUWXLNWRBK-UHFFFAOYSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(ethoxymethoxy)prop-2-enoate
CID 12870084
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651
bis(2-bromopropyl) carbonate
CID 87564450
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
(3-ethoxy-3-oxoprop-1-en-2-yl) 2-methylidenebutanoate
CID 67864826
ethyl 2-formyloxyprop-2-enoate
CID 134335500
1-ethoxyethyl 2-ethoxyprop-2-enoate
CID 23499661
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl (2R)-2-bromopropanoate
CID 7003709
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
2-ethoxyethyl 2-ethoxyprop-2-enoate
CID 57101637
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromopropoxy)prop-2-enoate?
The IUPAC name of ethyl 2-(2-bromopropoxy)prop-2-enoate (CID 57254439) is ethyl 2-(2-bromopropoxy)prop-2-enoate.
What is the SMILES notation for ethyl 2-(2-bromopropoxy)prop-2-enoate?
The canonical SMILES for ethyl 2-(2-bromopropoxy)prop-2-enoate is C=C(OCC(C)Br)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-bromopropoxy)prop-2-enoate?
The InChIKey is GVGIGUWXLNWRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO3/c1-4-11-8(10)7(3)12-5-6(2)9/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(2-bromopropoxy)prop-2-enoate?
ethyl 2-(2-bromopropoxy)prop-2-enoate has a molecular weight of 237.09 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromopropoxy)prop-2-enoate is sourced from PubChem (CID 57254439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).