[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C18H24F6O5 — CID 87421977

IUPAC[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C18H24F6O5/c1-8-9(2)11-5-10(8)6-12(11)14(26)28-7-13(25)29-15(3,4)16(27,17(19,20)21)18(22,23)24/h8-12,27H,5-7H2,1-4H3
InChIKeyRIHUQDLGITYJGO-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.64
Rot. Bonds5

About [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 87421977) has the molecular formula C18H24F6O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID87421977
Molecular FormulaC18H24F6O5
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C18H24F6O5/c1-8-9(2)11-5-10(8)6-12(11)14(26)28-7-13(25)29-15(3,4)16(27,17(19,20)21)18(22,23)24/h8-12,27H,5-7H2,1-4H3
InChIKeyRIHUQDLGITYJGO-UHFFFAOYSA-N
XLogP3.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 87421977) is [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCC(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RIHUQDLGITYJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O5/c1-8-9(2)11-5-10(8)6-12(11)14(26)28-7-13(25)29-15(3,4)16(27,17(19,20)21)18(22,23)24/h8-12,27H,5-7H2,1-4H3.
What are the key properties of [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 434.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 87421977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).