3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate

C28H42F6O6 — CID 123572733

About 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 123572733) has the molecular formula C28H42F6O6 and a molecular weight of 588.63 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
• PubChem CID: 123572733
• Molecular Formula: C28H42F6O6
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.29
• IUPAC Name: 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1CCC(C(C)(O)C(F)(F)F)CC1.C=CC(=O)OC.CC(O)(CC1CC2CCC1C2)C(F)(F)F
• InChI: InChI=1S/C13H19F3O3.C11H17F3O.C4H6O2/c1-8(2)11(17)19-10-6-4-9(5-7-10)12(3,18)13(14,15)16;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-3-4(5)6-2/h9-10,18H,1,4-7H2,2-3H3;7-9,15H,2-6H2,1H3;3H,1H2,2H3
• InChIKey: MLAPUYZBQUNIAI-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?

The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate (CID 123572733) is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 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;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?

The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(C(C)(O)C(F)(F)F)CC1.C=CC(=O)OC.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;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?

The InChIKey is MLAPUYZBQUNIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3.C11H17F3O.C4H6O2/c1-8(2)11(17)19-10-6-4-9(5-7-10)12(3,18)13(14,15)16;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-3-4(5)6-2/h9-10,18H,1,4-7H2,2-3H3;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;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 588.63 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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;methyl prop-2-enoate;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123572733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).