[4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate

C16H15F11O4 — CID 139821954

IUPAC[4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(=O)C(=C)C
InChIInChI=1S/C16H15F11O4/c1-7(2)10(28)30-6-9(31-11(29)8(3)4)5-12(17,18)14(20,21)13(19,15(22,23)24)16(25,26)27/h9H,1,3,5-6H2,2,4H3
InChIKeyGFYCTQBSOQUOBG-UHFFFAOYSA-N
MW480.27 g/mol
LogP5.09
Rot. Bonds9

About [4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate

[4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate (PubChem CID 139821954) has the molecular formula C16H15F11O4 and a molecular weight of 480.27 g/mol. Its IUPAC name is [4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
PubChem CID139821954
Molecular FormulaC16H15F11O4
Molecular Weight480.27 g/mol
Exact Mass480.08
IUPAC Name[4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(=O)C(=C)C
InChIInChI=1S/C16H15F11O4/c1-7(2)10(28)30-6-9(31-11(29)8(3)4)5-12(17,18)14(20,21)13(19,15(22,23)24)16(25,26)27/h9H,1,3,5-6H2,2,4H3
InChIKeyGFYCTQBSOQUOBG-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-(2-methylprop-2-enoyloxy)dodecyl] 2-methylprop-2-enoate
CID 139878018
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 97290989
1,1-difluoro-2-[4,4,5,5,6,6,6-heptafluoro-1-(2-methylprop-2-enoyloxy)hexan-2-yl]oxy-2-oxoethanesulfonic acid
CID 121360659
1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid
CID 121360638
[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-[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptoxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptoxy]ethoxy]ethyl 2-methylprop-2-enoate;[2-[2-[2-(2,2-difluoropropanoyloxy)-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptoxy]ethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 158490480
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate
CID 101169771
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-1-hydroxytridecan-2-yl) 2-methylprop-2-enoate
CID 87169364
[6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate
CID 139912991
[4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate
CID 21187250
1,1-difluoro-2-oxo-2-[4,4,5,5,5-pentafluoro-1-(2-methylprop-2-enoyloxy)pentan-2-yl]oxyethanesulfonic acid
CID 121360657
1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid
CID 121360636

Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate?
The IUPAC name of [4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate (CID 139821954) is [4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate?
The canonical SMILES for [4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(=O)C(=C)C.
What is the InChIKey of [4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate?
The InChIKey is GFYCTQBSOQUOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F11O4/c1-7(2)10(28)30-6-9(31-11(29)8(3)4)5-12(17,18)14(20,21)13(19,15(22,23)24)16(25,26)27/h9H,1,3,5-6H2,2,4H3.
What are the key properties of [4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate?
[4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate has a molecular weight of 480.27 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139821954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).