tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate

C22H30F10O4 — CID 118699030

IUPACtert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate
SMILESCC(CC(F)(F)C(F)(F)C1C2CC(OCC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30F10O4/c1-10(16(33)36-17(3,4)5)8-19(23,24)20(25,26)15-11(2)13-6-12(15)7-14(13)35-9-18(34,21(27,28)29)22(30,31)32/h10-15,34H,6-9H2,1-5H3
InChIKeyKJEOFCGWKHTLRL-UHFFFAOYSA-N
MW548.46 g/mol
LogP6.16
Rot. Bonds8

About tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate

tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate (PubChem CID 118699030) has the molecular formula C22H30F10O4 and a molecular weight of 548.46 g/mol. Its IUPAC name is tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate
PubChem CID118699030
Molecular FormulaC22H30F10O4
Molecular Weight548.46 g/mol
Exact Mass548.20
IUPAC Nametert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate
SMILESCC(CC(F)(F)C(F)(F)C1C2CC(OCC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30F10O4/c1-10(16(33)36-17(3,4)5)8-19(23,24)20(25,26)15-11(2)13-6-12(15)7-14(13)35-9-18(34,21(27,28)29)22(30,31)32/h10-15,34H,6-9H2,1-5H3
InChIKeyKJEOFCGWKHTLRL-UHFFFAOYSA-N
XLogP6.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate?
The IUPAC name of tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate (CID 118699030) is tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate.
What is the SMILES notation for tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate?
The canonical SMILES for tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate is CC(CC(F)(F)C(F)(F)C1C2CC(OCC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate?
The InChIKey is KJEOFCGWKHTLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F10O4/c1-10(16(33)36-17(3,4)5)8-19(23,24)20(25,26)15-11(2)13-6-12(15)7-14(13)35-9-18(34,21(27,28)29)22(30,31)32/h10-15,34H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate?
tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate has a molecular weight of 548.46 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4,5,5-tetrafluoro-2-methyl-5-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-bicyclo[2.2.1]heptanyl]pentanoate is sourced from PubChem (CID 118699030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).