(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid

C14H12F12O6 — CID 159792951

IUPAC(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid
SMILESC=C(C)C(=O)OC(O)(C(F)(F)F)C(F)(F)F.CC(=CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/2C7H6F6O3/c1-3(2)4(14)16-5(15,6(8,9)10)7(11,12)13;1-3(4(14)15)2-5(16,6(8,9)10)7(11,12)13/h15H,1H2,2H3;2,16H,1H3,(H,14,15)
InChIKeyNIUMVFPUSOCXKN-UHFFFAOYSA-N
MW504.22 g/mol
LogP3.79
Rot. Bonds4

About (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid

(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid (PubChem CID 159792951) has the molecular formula C14H12F12O6 and a molecular weight of 504.22 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid
PubChem CID159792951
Molecular FormulaC14H12F12O6
Molecular Weight504.22 g/mol
Exact Mass504.04
IUPAC Name(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid
SMILESC=C(C)C(=O)OC(O)(C(F)(F)F)C(F)(F)F.CC(=CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/2C7H6F6O3/c1-3(2)4(14)16-5(15,6(8,9)10)7(11,12)13;1-3(4(14)15)2-5(16,6(8,9)10)7(11,12)13/h15H,1H2,2H3;2,16H,1H3,(H,14,15)
InChIKeyNIUMVFPUSOCXKN-UHFFFAOYSA-N
XLogP3.79
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.22
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 161115014
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid
CID 173154278
(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate
CID 174727333
[1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate
CID 89172038
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid
CID 175238200
4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 174791257
1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-4-yl 2-methylprop-2-enoate
CID 141413005
2-methylprop-2-enoic acid;(4,4,4-trifluoro-2,3-dimethylbutan-2-yl) 2-methylprop-2-enoate
CID 159858483
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl 2-methylprop-2-enoate
CID 87173391
tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 20615533
(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 87441733

Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid?
The IUPAC name of (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid (CID 159792951) is (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid.
What is the SMILES notation for (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid?
The canonical SMILES for (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid is C=C(C)C(=O)OC(O)(C(F)(F)F)C(F)(F)F.CC(=CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid?
The InChIKey is NIUMVFPUSOCXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6F6O3/c1-3(2)4(14)16-5(15,6(8,9)10)7(11,12)13;1-3(4(14)15)2-5(16,6(8,9)10)7(11,12)13/h15H,1H2,2H3;2,16H,1H3,(H,14,15).
What are the key properties of (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid?
(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid has a molecular weight of 504.22 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 159792951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).