2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C17H17F5O6 — CID 58918610

IUPAC2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)CC(F)(F)F
InChIInChI=1S/C17H17F5O6/c1-6(2)13(23)27-11-7-3-8-10(15(25)28-12(8)11)9(7)14(24)26-5-16(18,19)4-17(20,21)22/h7-12H,1,3-5H2,2H3
InChIKeyXXWFECHHMHABEN-UHFFFAOYSA-N
MW412.31 g/mol
LogP2.41
Rot. Bonds6

About 2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58918610) has the molecular formula C17H17F5O6 and a molecular weight of 412.31 g/mol. Its IUPAC name is 2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58918610
Molecular FormulaC17H17F5O6
Molecular Weight412.31 g/mol
Exact Mass412.09
IUPAC Name2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)CC(F)(F)F
InChIInChI=1S/C17H17F5O6/c1-6(2)13(23)27-11-7-3-8-10(15(25)28-12(8)11)9(7)14(24)26-5-16(18,19)4-17(20,21)22/h7-12H,1,3-5H2,2H3
InChIKeyXXWFECHHMHABEN-UHFFFAOYSA-N
XLogP2.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918627
[4-(pentafluoro-λ6-sulfanyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177288065
9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid
CID 88976206
methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59217610
(1-propan-2-ylcyclopentyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59372759
methyl 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 126682089
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
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
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-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170203007
(1-tert-butylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59372770

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 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) is 2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)CC(F)(F)F.
What is the InChIKey of 2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is XXWFECHHMHABEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5O6/c1-6(2)13(23)27-11-7-3-8-10(15(25)28-12(8)11)9(7)14(24)26-5-16(18,19)4-17(20,21)22/h7-12H,1,3-5H2,2H3.
What are the key properties of 2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 412.31 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58918610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).