sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide

C40H57Br2F6NaO17 — CID 167539762

IUPACsodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide
SMILESC=C(CBr)C(=O)OCC.C=CCO.C=CCOCC(=C)C(=O)O.C=CCOCC(=C)C(=O)OCC.C=CCOCC(=C)C(=O)OCC(=O)OCC(F)(F)F.O=C(CBr)OCC(F)(F)F.[Na+].[OH-]
InChIInChI=1S/C11H13F3O5.C9H14O3.C7H10O3.C6H9BrO2.C4H4BrF3O2.C3H6O.Na.H2O/c1-3-4-17-5-8(2)10(16)18-6-9(15)19-7-11(12,13)14;1-4-6-11-7-8(3)9(10)12-5-2;1-3-4-10-5-6(2)7(8)9;1-3-9-6(8)5(2)4-7;5-1-3(9)10-2-4(6,7)8;1-2-3-4;;/h3H,1-2,4-7H2;4H,1,3,5-7H2,2H3;3H,1-2,4-5H2,(H,8,9);2-4H2,1H3;1-2H2;2,4H,1,3H2;;1H2/q;;;;;;+1;/p-1
InChIKeyBAFFDUKAJMGVFX-UHFFFAOYSA-M
MW1106.66 g/mol
LogP3.51
Rot. Bonds25

About sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide

sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide (PubChem CID 167539762) has the molecular formula C40H57Br2F6NaO17 and a molecular weight of 1106.66 g/mol. Its IUPAC name is sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide
PubChem CID167539762
Molecular FormulaC40H57Br2F6NaO17
Molecular Weight1106.66 g/mol
Exact Mass1104.18
IUPAC Namesodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide
SMILESC=C(CBr)C(=O)OCC.C=CCO.C=CCOCC(=C)C(=O)O.C=CCOCC(=C)C(=O)OCC.C=CCOCC(=C)C(=O)OCC(=O)OCC(F)(F)F.O=C(CBr)OCC(F)(F)F.[Na+].[OH-]
InChIInChI=1S/C11H13F3O5.C9H14O3.C7H10O3.C6H9BrO2.C4H4BrF3O2.C3H6O.Na.H2O/c1-3-4-17-5-8(2)10(16)18-6-9(15)19-7-11(12,13)14;1-4-6-11-7-8(3)9(10)12-5-2;1-3-4-10-5-6(2)7(8)9;1-3-9-6(8)5(2)4-7;5-1-3(9)10-2-4(6,7)8;1-2-3-4;;/h3H,1-2,4-7H2;4H,1,3,5-7H2,2H3;3H,1-2,4-5H2,(H,8,9);2-4H2,1H3;1-2H2;2,4H,1,3H2;;1H2/q;;;;;;+1;/p-1
InChIKeyBAFFDUKAJMGVFX-UHFFFAOYSA-M
XLogP3.51
TPSA246.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.66
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide with MolForge

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate
CID 167546988
but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate
CID 118625551
ethyl 2-(2,2,3,3,3-pentafluoropropoxymethyl)prop-2-enoate
CID 139681010
ethyl 2-[(2-bromo-2-methylpropoxy)methyl]prop-2-enoate
CID 141483564
ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate
CID 168844951
nitrous acid;2-(prop-2-enoxymethyl)prop-2-enoic acid
CID 174681541
propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate
CID 139680991
ethyl 2,2-difluoro-3-prop-2-enoxypropanoate
CID 165466610
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 87095136
ethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]prop-2-enoate
CID 112586950
ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid
CID 161318956

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide?
The IUPAC name of sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide (CID 167539762) is sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide.
What is the SMILES notation for sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide?
The canonical SMILES for sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide is C=C(CBr)C(=O)OCC.C=CCO.C=CCOCC(=C)C(=O)O.C=CCOCC(=C)C(=O)OCC.C=CCOCC(=C)C(=O)OCC(=O)OCC(F)(F)F.O=C(CBr)OCC(F)(F)F.[Na+].[OH-].
What is the InChIKey of sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide?
The InChIKey is BAFFDUKAJMGVFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13F3O5.C9H14O3.C7H10O3.C6H9BrO2.C4H4BrF3O2.C3H6O.Na.H2O/c1-3-4-17-5-8(2)10(16)18-6-9(15)19-7-11(12,13)14;1-4-6-11-7-8(3)9(10)12-5-2;1-3-4-10-5-6(2)7(8)9;1-3-9-6(8)5(2)4-7;5-1-3(9)10-2-4(6,7)8;1-2-3-4;;/h3H,1-2,4-7H2;4H,1,3,5-7H2,2H3;3H,1-2,4-5H2,(H,8,9);2-4H2,1H3;1-2H2;2,4H,1,3H2;;1H2/q;;;;;;+1;/p-1.
What are the key properties of sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide?
sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide has a molecular weight of 1106.66 g/mol, XLogP of 3.51, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-(prop-2-enoxymethyl)prop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(prop-2-enoxymethyl)prop-2-enoate;prop-2-en-1-ol;2-(prop-2-enoxymethyl)prop-2-enoic acid;2,2,2-trifluoroethyl 2-bromoacetate;hydroxide is sourced from PubChem (CID 167539762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).