1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate

C12H13F6O5- — CID 162509246

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate
SMILESC=C(C)C(=O)OCC(C)COC(=O)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6O5/c1-6(2)8(19)22-4-7(3)5-23-9(20)10(21,11(13,14)15)12(16,17)18/h7H,1,4-5H2,2-3H3/q-1
InChIKeyRLVXFEAEPFDIOI-UHFFFAOYSA-N
MW351.22 g/mol
LogP1.51
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate

1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate (PubChem CID 162509246) has the molecular formula C12H13F6O5- and a molecular weight of 351.22 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate
PubChem CID162509246
Molecular FormulaC12H13F6O5-
Molecular Weight351.22 g/mol
Exact Mass351.07
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate
SMILESC=C(C)C(=O)OCC(C)COC(=O)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6O5/c1-6(2)8(19)22-4-7(3)5-23-9(20)10(21,11(13,14)15)12(16,17)18/h7H,1,4-5H2,2-3H3/q-1
InChIKeyRLVXFEAEPFDIOI-UHFFFAOYSA-N
XLogP1.51
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate
CID 162509327
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
1,1,1,3,3,3-hexafluoro-2-(2-methylprop-2-enoxycarbonyl)propan-2-olate
CID 164845166
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
(3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane
CID 91054044
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428941
[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 134298005
[2,5-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 139804222
(6-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896
[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 175542458
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
[3,3,4,4,4-pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)butyl] 2-methylprop-2-enoate
CID 102083174

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate (CID 162509246) is 1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate is C=C(C)C(=O)OCC(C)COC(=O)C([O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate?
The InChIKey is RLVXFEAEPFDIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6O5/c1-6(2)8(19)22-4-7(3)5-23-9(20)10(21,11(13,14)15)12(16,17)18/h7H,1,4-5H2,2-3H3/q-1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate?
1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate has a molecular weight of 351.22 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 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-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate is sourced from PubChem (CID 162509246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).