[4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate

C21H34F6O6 — CID 129118843

IUPAC[4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC(C)(C)OCC(C)(C)O)C(C)(C)OCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H34F6O6/c1-13(2)15(28)31-10-14(9-17(5,6)32-11-16(3,4)29)18(7,8)33-12-19(30,20(22,23)24)21(25,26)27/h14,29-30H,1,9-12H2,2-8H3
InChIKeyCLDZQWWNTLAEPH-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.33
Rot. Bonds12

About [4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate

[4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate (PubChem CID 129118843) has the molecular formula C21H34F6O6 and a molecular weight of 496.49 g/mol. Its IUPAC name is [4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate
PubChem CID129118843
Molecular FormulaC21H34F6O6
Molecular Weight496.49 g/mol
Exact Mass496.23
IUPAC Name[4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC(C)(C)OCC(C)(C)O)C(C)(C)OCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H34F6O6/c1-13(2)15(28)31-10-14(9-17(5,6)32-11-16(3,4)29)18(7,8)33-12-19(30,20(22,23)24)21(25,26)27/h14,29-30H,1,9-12H2,2-8H3
InChIKeyCLDZQWWNTLAEPH-UHFFFAOYSA-N
XLogP4.33
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid
CID 167048616
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715
[2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 159783207
(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 2779093
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 97290989
[3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate
CID 87146200
2-(1,1,1-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl 2-methylprop-2-enoate
CID 58276095
[3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate
CID 102083174
[2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate;[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-methyl-3-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]hexan-2-yl] 2-methylprop-2-enoate;[4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-4-methyl-2-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]pentyl] 2-methylprop-2-enoate;[3-methyl-2-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutyl] 2-methylprop-2-enoate
CID 159123704
(5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl) 2-methylprop-2-enoate
CID 147136545
[2-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl] 2-methylprop-2-enoate
CID 87415315

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate (CID 129118843) is [4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC(C)(C)OCC(C)(C)O)C(C)(C)OCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate?
The InChIKey is CLDZQWWNTLAEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F6O6/c1-13(2)15(28)31-10-14(9-17(5,6)32-11-16(3,4)29)18(7,8)33-12-19(30,20(22,23)24)21(25,26)27/h14,29-30H,1,9-12H2,2-8H3.
What are the key properties of [4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate?
[4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate has a molecular weight of 496.49 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).