tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate

C23H33F9O4 — CID 23393217

IUPACtert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate
SMILESCC1C2CC(OC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C(C)(C)CC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H33F9O4/c1-11-12-8-13(14(9-12)35-20(34,22(27,28)29)23(30,31)32)15(11)18(5,6)10-19(7,21(24,25)26)16(33)36-17(2,3)4/h11-15,34H,8-10H2,1-7H3
InChIKeyMUYIZKQGPTZEBE-UHFFFAOYSA-N
MW544.50 g/mol
LogP6.80
Rot. Bonds6

About tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate

tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate (PubChem CID 23393217) has the molecular formula C23H33F9O4 and a molecular weight of 544.50 g/mol. Its IUPAC name is tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate
PubChem CID23393217
Molecular FormulaC23H33F9O4
Molecular Weight544.50 g/mol
Exact Mass544.22
IUPAC Nametert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate
SMILESCC1C2CC(OC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C(C)(C)CC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H33F9O4/c1-11-12-8-13(14(9-12)35-20(34,22(27,28)29)23(30,31)32)15(11)18(5,6)10-19(7,21(24,25)26)16(33)36-17(2,3)4/h11-15,34H,8-10H2,1-7H3
InChIKeyMUYIZKQGPTZEBE-UHFFFAOYSA-N
XLogP6.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate?
The IUPAC name of tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate (CID 23393217) is tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate?
The canonical SMILES for tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate is CC1C2CC(OC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C(C)(C)CC(C)(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate?
The InChIKey is MUYIZKQGPTZEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F9O4/c1-11-12-8-13(14(9-12)35-20(34,22(27,28)29)23(30,31)32)15(11)18(5,6)10-19(7,21(24,25)26)16(33)36-17(2,3)4/h11-15,34H,8-10H2,1-7H3.
What are the key properties of tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate?
tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate has a molecular weight of 544.50 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxy-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,4-dimethyl-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 23393217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).