2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid

C21H33F3O5 — CID 118530782

IUPAC2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H33F3O5/c1-6-19(4,16(25)26)11-18(2,3)17(27)29-15-9-12-7-13(15)8-14(12)10-20(5,28)21(22,23)24/h12-15,28H,6-11H2,1-5H3,(H,25,26)
InChIKeyLNMRXPWEGSMYAD-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.56
Rot. Bonds8

About 2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid

2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid (PubChem CID 118530782) has the molecular formula C21H33F3O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid
PubChem CID118530782
Molecular FormulaC21H33F3O5
Molecular Weight422.48 g/mol
Exact Mass422.23
IUPAC Name2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H33F3O5/c1-6-19(4,16(25)26)11-18(2,3)17(27)29-15-9-12-7-13(15)8-14(12)10-20(5,28)21(22,23)24/h12-15,28H,6-11H2,1-5H3,(H,25,26)
InChIKeyLNMRXPWEGSMYAD-UHFFFAOYSA-N
XLogP4.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid?
The IUPAC name of 2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid (CID 118530782) is 2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid.
What is the SMILES notation for 2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid?
The canonical SMILES for 2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid is CCC(C)(CC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid?
The InChIKey is LNMRXPWEGSMYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3O5/c1-6-19(4,16(25)26)11-18(2,3)17(27)29-15-9-12-7-13(15)8-14(12)10-20(5,28)21(22,23)24/h12-15,28H,6-11H2,1-5H3,(H,25,26).
What are the key properties of 2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid?
2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid has a molecular weight of 422.48 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4,4-trimethyl-5-oxo-5-[[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxy]pentanoic acid is sourced from PubChem (CID 118530782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).