2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide

C22H30F8IO9- — CID 160582087

IUPAC2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide
SMILESC=C(C)C(=O)OCC(C)=O.C=C(C)C(=O)OCC1(C)OCC(F)(F)C(F)(F)CO1.OCC(F)(F)C(F)(F)CO.[I-]
InChIInChI=1S/C11H14F4O4.C7H10O3.C4H6F4O2.HI/c1-7(2)8(16)17-4-9(3)18-5-10(12,13)11(14,15)6-19-9;1-5(2)7(9)10-4-6(3)8;5-3(6,1-9)4(7,8)2-10;/h1,4-6H2,2-3H3;1,4H2,2-3H3;9-10H,1-2H2;1H/p-1
InChIKeyFALBKMIIVJBOKC-UHFFFAOYSA-M
MW717.36 g/mol
LogP0.08
Rot. Bonds9

About 2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide

2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide (PubChem CID 160582087) has the molecular formula C22H30F8IO9- and a molecular weight of 717.36 g/mol. Its IUPAC name is 2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide.

Molecular Properties

Compound Name2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide
PubChem CID160582087
Molecular FormulaC22H30F8IO9-
Molecular Weight717.36 g/mol
Exact Mass717.08
IUPAC Name2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide
SMILESC=C(C)C(=O)OCC(C)=O.C=C(C)C(=O)OCC1(C)OCC(F)(F)C(F)(F)CO1.OCC(F)(F)C(F)(F)CO.[I-]
InChIInChI=1S/C11H14F4O4.C7H10O3.C4H6F4O2.HI/c1-7(2)8(16)17-4-9(3)18-5-10(12,13)11(14,15)6-19-9;1-5(2)7(9)10-4-6(3)8;5-3(6,1-9)4(7,8)2-10;/h1,4-6H2,2-3H3;1,4H2,2-3H3;9-10H,1-2H2;1H/p-1
InChIKeyFALBKMIIVJBOKC-UHFFFAOYSA-M
XLogP0.08
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.36
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methyloxiran-2-yl)oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141396871
(5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate
CID 122493344
[2-(2-methylprop-2-enoyloxy)oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141141914
bis(2-methylprop-2-enoic acid);2,2,3,3-tetrafluorobutane-1,4-diol
CID 53446164
(2,2,3,4,4-pentamethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 118494757
(2-prop-2-enoyloxyoxiran-2-yl)methyl 2-methylprop-2-enoate
CID 141129170
methane;(2,2,3,4,4-pentamethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 158025898
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-[[4,4-dimethyl-2,5,5-tris(trifluoromethyl)-1,3-dioxolan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88895128
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
(2-methyloxiran-2-yl)methyl 2,2,2-trifluoroacetate
CID 14324753

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide?
The IUPAC name of 2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide (CID 160582087) is 2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide.
What is the SMILES notation for 2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide?
The canonical SMILES for 2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide is C=C(C)C(=O)OCC(C)=O.C=C(C)C(=O)OCC1(C)OCC(F)(F)C(F)(F)CO1.OCC(F)(F)C(F)(F)CO.[I-].
What is the InChIKey of 2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide?
The InChIKey is FALBKMIIVJBOKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F4O4.C7H10O3.C4H6F4O2.HI/c1-7(2)8(16)17-4-9(3)18-5-10(12,13)11(14,15)6-19-9;1-5(2)7(9)10-4-6(3)8;5-3(6,1-9)4(7,8)2-10;/h1,4-6H2,2-3H3;1,4H2,2-3H3;9-10H,1-2H2;1H/p-1.
What are the key properties of 2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide?
2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide has a molecular weight of 717.36 g/mol, XLogP of 0.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluorobutane-1,4-diol;(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)methyl 2-methylprop-2-enoate;iodide is sourced from PubChem (CID 160582087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).