[3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate

C15H22Br2O6 — CID 88638317

IUPAC[3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COCC(COC(=O)C(=C)C)C(Br)Br
InChIInChI=1S/C15H22Br2O6/c1-9(2)14(19)22-6-11(13(16)17)5-21-7-12(18)8-23-15(20)10(3)4/h11-13,18H,1,3,5-8H2,2,4H3
InChIKeyHLPHSZSYARLCHK-UHFFFAOYSA-N
MW458.14 g/mol
LogP2.33
Rot. Bonds11

About [3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate

[3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate (PubChem CID 88638317) has the molecular formula C15H22Br2O6 and a molecular weight of 458.14 g/mol. Its IUPAC name is [3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate
PubChem CID88638317
Molecular FormulaC15H22Br2O6
Molecular Weight458.14 g/mol
Exact Mass455.98
IUPAC Name[3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COCC(COC(=O)C(=C)C)C(Br)Br
InChIInChI=1S/C15H22Br2O6/c1-9(2)14(19)22-6-11(13(16)17)5-21-7-12(18)8-23-15(20)10(3)4/h11-13,18H,1,3,5-8H2,2,4H3
InChIKeyHLPHSZSYARLCHK-UHFFFAOYSA-N
XLogP2.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.14
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate
CID 87523431
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[2-hydroxy-3-[3-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propylsilyloxysilyl]propoxy]propyl] 2-methylprop-2-enoate
CID 154406838
[2-hydroxy-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate
CID 140652815
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
(3-diethoxyphosphoryloxy-2-hydroxypropyl) 2-methylprop-2-enoate
CID 101236796

Frequently Asked Questions

What is the IUPAC name of [3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate (CID 88638317) is [3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COCC(COC(=O)C(=C)C)C(Br)Br.
What is the InChIKey of [3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate?
The InChIKey is HLPHSZSYARLCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2O6/c1-9(2)14(19)22-6-11(13(16)17)5-21-7-12(18)8-23-15(20)10(3)4/h11-13,18H,1,3,5-8H2,2,4H3.
What are the key properties of [3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate?
[3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate has a molecular weight of 458.14 g/mol, XLogP of 2.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88638317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).