[1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C19H22F6O5 — CID 21113505

IUPAC[1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1(OC(=O)C(=C)C)C2
InChIInChI=1S/C19H22F6O5/c1-9(2)14(26)29-13-6-11-5-12(16(13,7-11)30-15(27)10(3)4)8-17(28,18(20,21)22)19(23,24)25/h11-13,28H,1,3,5-8H2,2,4H3
InChIKeyBKUKVMXTWCGXKK-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.01
Rot. Bonds6

About [1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 21113505) has the molecular formula C19H22F6O5 and a molecular weight of 444.37 g/mol. Its IUPAC name is [1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID21113505
Molecular FormulaC19H22F6O5
Molecular Weight444.37 g/mol
Exact Mass444.14
IUPAC Name[1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1(OC(=O)C(=C)C)C2
InChIInChI=1S/C19H22F6O5/c1-9(2)14(26)29-13-6-11-5-12(16(13,7-11)30-15(27)10(3)4)8-17(28,18(20,21)22)19(23,24)25/h11-13,28H,1,3,5-8H2,2,4H3
InChIKeyBKUKVMXTWCGXKK-UHFFFAOYSA-N
XLogP4.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 21113505) is [1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1(OC(=O)C(=C)C)C2.
What is the InChIKey of [1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is BKUKVMXTWCGXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6O5/c1-9(2)14(26)29-13-6-11-5-12(16(13,7-11)30-15(27)10(3)4)8-17(28,18(20,21)22)19(23,24)25/h11-13,28H,1,3,5-8H2,2,4H3.
What are the key properties of [1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
[1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 444.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 21113505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).