3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate

C35H54F6O5 — CID 123474437

About 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate (PubChem CID 123474437) has the molecular formula C35H54F6O5 and a molecular weight of 668.80 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate
• PubChem CID: 123474437
• Molecular Formula: C35H54F6O5
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.39
• IUPAC Name: 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1C2CCCCC2C(C(C)(O)C(F)(F)F)C2CCCCC21.C=COC.CC(O)(CC1CC2CCC1C2)C(F)(F)F
• InChI: InChI=1S/C21H31F3O3.C11H17F3O.C3H6O/c1-12(2)19(25)27-18-15-10-6-4-8-13(15)17(20(3,26)21(22,23)24)14-9-5-7-11-16(14)18;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-3-4-2/h13-18,26H,1,4-11H2,2-3H3;7-9,15H,2-6H2,1H3;3H,1H2,2H3
• InChIKey: FDNXJCSDWMZQIN-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate?

The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate (CID 123474437) is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate.

What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate?

The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2CCCCC2C(C(C)(O)C(F)(F)F)C2CCCCC21.C=COC.CC(O)(CC1CC2CCC1C2)C(F)(F)F.

What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate?

The InChIKey is FDNXJCSDWMZQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O3.C11H17F3O.C3H6O/c1-12(2)19(25)27-18-15-10-6-4-8-13(15)17(20(3,26)21(22,23)24)14-9-5-7-11-16(14)18;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-3-4-2/h13-18,26H,1,4-11H2,2-3H3;7-9,15H,2-6H2,1H3;3H,1H2,2H3.

What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate?

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate has a molecular weight of 668.80 g/mol, XLogP of 8.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 123474437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).