2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C16H14F4O7 — CID 87549361

IUPAC2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OC1C2OC(=O)C3C2C(=O)C1C3C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C16H14F4O7/c1-4(2)12(22)26-10-7-5(13(23)25-3-16(19,20)15(17)18)6-8(9(7)21)11(10)27-14(6)24/h5-8,10-11,15H,1,3H2,2H3
InChIKeyLRWIEONAFLBUBA-UHFFFAOYSA-N
MW394.27 g/mol
LogP0.90
Rot. Bonds6

About 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 87549361) has the molecular formula C16H14F4O7 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID87549361
Molecular FormulaC16H14F4O7
Molecular Weight394.27 g/mol
Exact Mass394.07
IUPAC Name2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OC1C2OC(=O)C3C2C(=O)C1C3C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C16H14F4O7/c1-4(2)12(22)26-10-7-5(13(23)25-3-16(19,20)15(17)18)6-8(9(7)21)11(10)27-14(6)24/h5-8,10-11,15H,1,3H2,2H3
InChIKeyLRWIEONAFLBUBA-UHFFFAOYSA-N
XLogP0.90
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918600
2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918610
2,2,3,3,4,4,5,5-octafluoropentyl 2-(2-fluoroprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918606
2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89345042
(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 162215391
[5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129118609
2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 159378918
9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid
CID 88976206
methyl 5,8-dioxo-2-(4-prop-2-enoyloxybutanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 68797231
[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 129119037
1,1,3,3,3-pentafluoro-2-[hydroxy-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methoxy]propane-1-sulfonic acid
CID 130305711
methyl prop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate
CID 174893406

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 87549361) is 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C)C(=O)OC1C2OC(=O)C3C2C(=O)C1C3C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is LRWIEONAFLBUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4O7/c1-4(2)12(22)26-10-7-5(13(23)25-3-16(19,20)15(17)18)6-8(9(7)21)11(10)27-14(6)24/h5-8,10-11,15H,1,3H2,2H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 394.27 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 2-(2-methylprop-2-enoyloxy)-5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 87549361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).