bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate

C75H115Br7O26 — CID 158048533

IUPACbis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(=O)C(C)(C)Br.C=C(C)C(=O)OCC(=O)C(C)(C)Br.C=C(C)C(=O)OCC(C)OC(=O)C(C)(C)Br.C=C(C)C(=O)OCCCCCCOC(=O)C(C)(C)Br.C=C(C)C(=O)OCCCOC(=O)C(C)(C)Br.C=C(C)C(=O)OCCOC(=O)C(C)(C)Br.C=CC(=O)OCCCCOC(=O)C(C)(C)Br
InChIInChI=1S/C14H23BrO4.3C11H17BrO4.C10H15BrO4.2C9H13BrO3/c1-11(2)12(16)18-9-7-5-6-8-10-19-13(17)14(3,4)15;1-7(2)9(13)15-6-8(3)16-10(14)11(4,5)12;1-8(2)9(13)15-6-5-7-16-10(14)11(3,4)12;1-4-9(13)15-7-5-6-8-16-10(14)11(2,3)12;1-7(2)8(12)14-5-6-15-9(13)10(3,4)11;2*1-6(2)8(12)13-5-7(11)9(3,4)10/h1,5-10H2,2-4H3;8H,1,6H2,2-5H3;1,5-7H2,2-4H3;4H,1,5-8H2,2-3H3;1,5-6H2,2-4H3;2*1,5H2,2-4H3
InChIKeyFJEWZZXLWQVYSC-UHFFFAOYSA-N
MW1992.05 g/mol
LogP15.54
Rot. Bonds40

About bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate

bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate (PubChem CID 158048533) has the molecular formula C75H115Br7O26 and a molecular weight of 1992.05 g/mol. Its IUPAC name is bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Namebis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate
PubChem CID158048533
Molecular FormulaC75H115Br7O26
Molecular Weight1992.05 g/mol
Exact Mass1984.20
IUPAC Namebis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(=O)C(C)(C)Br.C=C(C)C(=O)OCC(=O)C(C)(C)Br.C=C(C)C(=O)OCC(C)OC(=O)C(C)(C)Br.C=C(C)C(=O)OCCCCCCOC(=O)C(C)(C)Br.C=C(C)C(=O)OCCCOC(=O)C(C)(C)Br.C=C(C)C(=O)OCCOC(=O)C(C)(C)Br.C=CC(=O)OCCCCOC(=O)C(C)(C)Br
InChIInChI=1S/C14H23BrO4.3C11H17BrO4.C10H15BrO4.2C9H13BrO3/c1-11(2)12(16)18-9-7-5-6-8-10-19-13(17)14(3,4)15;1-7(2)9(13)15-6-8(3)16-10(14)11(4,5)12;1-8(2)9(13)15-6-5-7-16-10(14)11(3,4)12;1-4-9(13)15-7-5-6-8-16-10(14)11(2,3)12;1-7(2)8(12)14-5-6-15-9(13)10(3,4)11;2*1-6(2)8(12)13-5-7(11)9(3,4)10/h1,5-10H2,2-4H3;8H,1,6H2,2-5H3;1,5-7H2,2-4H3;4H,1,5-8H2,2-3H3;1,5-6H2,2-4H3;2*1,5H2,2-4H3
InChIKeyFJEWZZXLWQVYSC-UHFFFAOYSA-N
XLogP15.54
TPSA349.74 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001992.05
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-bromo-2-methylpropanoyl)amino]butyl 2-methylprop-2-enoate;bis(2-(2-bromopropanoyloxy)propyl 2-methylprop-2-enoate);tetrakis(2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate);2-methylprop-2-enoyloxymethyl 2-bromo-2-methylpropanoate;bis(1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate);4-prop-2-enoyloxybutyl 2-bromopropanoate
CID 157167813
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
CID 59782884
1-[1-[1-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-bromo-2-methylpropanoate
CID 58040730
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate
CID 158734607
4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate
CID 158324036
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
[2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate;[2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 3-oxobutanoate;2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 3-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 3-oxobutanoate;3-(2-methylprop-2-enoyloxy)propyl 3-oxobutanoate;4-prop-2-enoyloxybutyl 3-oxobutanoate;2-(2-prop-2-enoyloxyethoxy)ethyl 3-oxobutanoate;2-prop-2-enoyloxyethyl 3-oxobutanoate;1-prop-2-enoyloxypropan-2-yl 3-oxobutanoate;3-prop-2-enoyloxypropyl 3-oxobutanoate
CID 158151141
2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734

Frequently Asked Questions

What is the IUPAC name of bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate?
The IUPAC name of bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate (CID 158048533) is bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate?
The canonical SMILES for bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate is C=C(C)C(=O)OCC(=O)C(C)(C)Br.C=C(C)C(=O)OCC(=O)C(C)(C)Br.C=C(C)C(=O)OCC(C)OC(=O)C(C)(C)Br.C=C(C)C(=O)OCCCCCCOC(=O)C(C)(C)Br.C=C(C)C(=O)OCCCOC(=O)C(C)(C)Br.C=C(C)C(=O)OCCOC(=O)C(C)(C)Br.C=CC(=O)OCCCCOC(=O)C(C)(C)Br.
What is the InChIKey of bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate?
The InChIKey is FJEWZZXLWQVYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrO4.3C11H17BrO4.C10H15BrO4.2C9H13BrO3/c1-11(2)12(16)18-9-7-5-6-8-10-19-13(17)14(3,4)15;1-7(2)9(13)15-6-8(3)16-10(14)11(4,5)12;1-8(2)9(13)15-6-5-7-16-10(14)11(3,4)12;1-4-9(13)15-7-5-6-8-16-10(14)11(2,3)12;1-7(2)8(12)14-5-6-15-9(13)10(3,4)11;2*1-6(2)8(12)13-5-7(11)9(3,4)10/h1,5-10H2,2-4H3;8H,1,6H2,2-5H3;1,5-7H2,2-4H3;4H,1,5-8H2,2-3H3;1,5-6H2,2-4H3;2*1,5H2,2-4H3.
What are the key properties of bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate?
bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate has a molecular weight of 1992.05 g/mol, XLogP of 15.54, 40 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3-bromo-3-methyl-2-oxobutyl) 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)ethyl 2-bromo-2-methylpropanoate;6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate;1-(2-methylprop-2-enoyloxy)propan-2-yl 2-bromo-2-methylpropanoate;3-(2-methylprop-2-enoyloxy)propyl 2-bromo-2-methylpropanoate;4-prop-2-enoyloxybutyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 158048533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).