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

C16H21F5O3 — CID 58995468

IUPAC[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)CC2CCC1CC2
InChIInChI=1S/C16H21F5O3/c1-9(2)12(22)24-14(8-10-4-6-11(14)7-5-10)15(17,18)13(3,23)16(19,20)21/h10-11,23H,1,4-8H2,2-3H3
InChIKeyCYGQLJWLIJMKMH-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.00
Rot. Bonds4

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

[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] 2-methylprop-2-enoate (PubChem CID 58995468) has the molecular formula C16H21F5O3 and a molecular weight of 356.33 g/mol. Its IUPAC name is [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] 2-methylprop-2-enoate
PubChem CID58995468
Molecular FormulaC16H21F5O3
Molecular Weight356.33 g/mol
Exact Mass356.14
IUPAC Name[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)CC2CCC1CC2
InChIInChI=1S/C16H21F5O3/c1-9(2)12(22)24-14(8-10-4-6-11(14)7-5-10)15(17,18)13(3,23)16(19,20)21/h10-11,23H,1,4-8H2,2-3H3
InChIKeyCYGQLJWLIJMKMH-UHFFFAOYSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-Ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 10063480
(2-Butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 10359280
2-(2-Adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 23399641
(2-Propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23399642
(2-Ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate
CID 23544906
(2-Ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
CID 23556522
[6-Hydroxy-2,2-dimethyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] 2-methylprop-2-enoate
CID 57676358
[3,5-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 57760584
[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 57760630
[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 57802163
[2-(2,2,2-Trifluoroethyl)-2-adamantyl] 2-methylprop-2-enoate
CID 57824221
[1-(2-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate
CID 57824226

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] 2-methylprop-2-enoate?
The IUPAC name of [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] 2-methylprop-2-enoate (CID 58995468) is [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] 2-methylprop-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] 2-methylprop-2-enoate?
The canonical SMILES for [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] 2-methylprop-2-enoate is C=C(C)C(=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] 2-methylprop-2-enoate?
The InChIKey is CYGQLJWLIJMKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5O3/c1-9(2)12(22)24-14(8-10-4-6-11(14)7-5-10)15(17,18)13(3,23)16(19,20)21/h10-11,23H,1,4-8H2,2-3H3.
What are the key properties of [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] 2-methylprop-2-enoate?
[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] 2-methylprop-2-enoate has a molecular weight of 356.33 g/mol, XLogP of 4.00, 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] 2-methylprop-2-enoate is sourced from PubChem (CID 58995468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).