[3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate

C12H11F11O3 — CID 87146200

IUPAC[3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F11O3/c1-5(2)6(24)26-4-7(3,25)9(14,15)10(16,17)8(13,11(18,19)20)12(21,22)23/h25H,1,4H2,2-3H3
InChIKeyATJVSEYUFBWZQI-UHFFFAOYSA-N
MW412.20 g/mol
LogP3.96
Rot. Bonds6

About [3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate

[3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate (PubChem CID 87146200) has the molecular formula C12H11F11O3 and a molecular weight of 412.20 g/mol. Its IUPAC name is [3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate
PubChem CID87146200
Molecular FormulaC12H11F11O3
Molecular Weight412.20 g/mol
Exact Mass412.05
IUPAC Name[3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F11O3/c1-5(2)6(24)26-4-7(3,25)9(14,15)10(16,17)8(13,11(18,19)20)12(21,22)23/h25H,1,4H2,2-3H3
InChIKeyATJVSEYUFBWZQI-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate
CID 2776206
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate
CID 138628171
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 97290989
2-(1,1,1-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl 2-methylprop-2-enoate
CID 58276095
[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-2-hydroxy-13-(trifluoromethyl)tetradecyl] 2-methylprop-2-enoate
CID 139913014
[2-hydroxy-2-(1,2,2,2-tetrafluoroethoxy)propyl] 2-methylprop-2-enoate
CID 91567878
[2-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl] 2-methylprop-2-enoate
CID 87415315
[2-hydroxy-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87558283

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate (CID 87146200) is [3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate?
The InChIKey is ATJVSEYUFBWZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F11O3/c1-5(2)6(24)26-4-7(3,25)9(14,15)10(16,17)8(13,11(18,19)20)12(21,22)23/h25H,1,4H2,2-3H3.
What are the key properties of [3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate?
[3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate has a molecular weight of 412.20 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87146200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).