[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate

C15H19F5O3 — CID 58995477

IUPAC[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate
SMILESC=CC(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)CC2CCC1CC2
InChIInChI=1S/C15H19F5O3/c1-3-11(21)23-13(8-9-4-6-10(13)7-5-9)14(16,17)12(2,22)15(18,19)20/h3,9-10,22H,1,4-8H2,2H3
InChIKeyVNRQXNHWLKZSOZ-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.61
Rot. Bonds4

About [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate

[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate (PubChem CID 58995477) has the molecular formula C15H19F5O3 and a molecular weight of 342.30 g/mol. Its IUPAC name is [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate
PubChem CID58995477
Molecular FormulaC15H19F5O3
Molecular Weight342.30 g/mol
Exact Mass342.13
IUPAC Name[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate
SMILESC=CC(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)CC2CCC1CC2
InChIInChI=1S/C15H19F5O3/c1-3-11(21)23-13(8-9-4-6-10(13)7-5-9)14(16,17)12(2,22)15(18,19)20/h3,9-10,22H,1,4-8H2,2H3
InChIKeyVNRQXNHWLKZSOZ-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate with MolForge

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Related Compounds

[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 159841949
(7-prop-2-enoyloxy-7-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 57103499
1-bicyclo[2.2.1]heptanyl prop-2-enoate;methyl prop-2-enoate
CID 175853176
[2-tert-butyl-5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] prop-2-enoate
CID 89186558
1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate
CID 86759008
(5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734807
3-ethenoxy-1,1,1-trifluoro-2,3-dimethylbutan-2-ol;(3-ethyl-1,1,1-trifluoro-2-hydroxy-2-methylpentan-3-yl) 2-methylprop-2-enoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) prop-2-enoate;(1,1,1-trifluoro-2-hydroxy-2,4-dimethylpentan-3-yl) 2-methylprop-2-enoate;(1,1,1-trifluoro-2-hydroxy-2-methylpentan-3-yl) 2-methylprop-2-enoate;[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate
CID 167538427
(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
CID 134187130
[3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate
CID 129145650
[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate
CID 118679863
(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
CID 58844074
[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate
CID 166810519

Frequently Asked Questions

What is the IUPAC name of [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate?
The IUPAC name of [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate (CID 58995477) is [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate.
What is the SMILES notation for [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate?
The canonical SMILES for [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate is C=CC(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)CC2CCC1CC2.
What is the InChIKey of [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate?
The InChIKey is VNRQXNHWLKZSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O3/c1-3-11(21)23-13(8-9-4-6-10(13)7-5-9)14(16,17)12(2,22)15(18,19)20/h3,9-10,22H,1,4-8H2,2H3.
What are the key properties of [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate?
[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate has a molecular weight of 342.30 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate is sourced from PubChem (CID 58995477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).