methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate

C22H35F3O5 — CID 91226462

IUPACmethyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)OC.CC(O)(CCCCCCOC(=O)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C17H27F3O3.C5H8O2/c1-16(22,17(18,19)20)8-4-2-3-5-9-23-15(21)14-11-12-6-7-13(14)10-12;1-4(2)5(6)7-3/h12-14,22H,2-11H2,1H3;1H2,2-3H3
InChIKeyWXFALJFEDJMZHD-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.97
Rot. Bonds9

About methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate

methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91226462) has the molecular formula C22H35F3O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91226462
Molecular FormulaC22H35F3O5
Molecular Weight436.51 g/mol
Exact Mass436.24
IUPAC Namemethyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)OC.CC(O)(CCCCCCOC(=O)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C17H27F3O3.C5H8O2/c1-16(22,17(18,19)20)8-4-2-3-5-9-23-15(21)14-11-12-6-7-13(14)10-12;1-4(2)5(6)7-3/h12-14,22H,2-11H2,1H3;1H2,2-3H3
InChIKeyWXFALJFEDJMZHD-UHFFFAOYSA-N
XLogP4.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one;methyl 2-methylprop-2-enoate;(6,6,6-trifluoro-5-hydroxy-5-methylhexyl) 2-methylprop-2-enoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylprop-2-enoate;2-(trifluoromethylsulfonylamino)ethyl 2-methylprop-2-enoate
CID 157348875
bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 123252192
8-(2-bicyclo[2.2.1]heptanyloxy)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;4-(2-bicyclo[2.2.1]heptanyloxy)-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol;5-(2-bicyclo[2.2.1]heptanyloxy)-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol;tris(methyl 2-methylprop-2-enoate)
CID 160779860
4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
CID 59360444
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
CID 157252654
(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59000332
bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58640848
2-hydroxyethyl bicyclo[2.2.1]heptane-2-carboxylate;2-methylpropane
CID 91028448
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 158249913
2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate
CID 157372698
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate (CID 91226462) is methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate is C=C(C)C(=O)OC.CC(O)(CCCCCCOC(=O)C1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WXFALJFEDJMZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O3.C5H8O2/c1-16(22,17(18,19)20)8-4-2-3-5-9-23-15(21)14-11-12-6-7-13(14)10-12;1-4(2)5(6)7-3/h12-14,22H,2-11H2,1H3;1H2,2-3H3.
What are the key properties of methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate?
methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91226462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).