[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate

C31H50F6O7 — CID 160768735

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate (PubChem CID 160768735) has the molecular formula C31H50F6O7 and a molecular weight of 648.72 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
• PubChem CID: 160768735
• Molecular Formula: C31H50F6O7
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.35
• IUPAC Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC2CC(O)C1C2
• InChI: InChI=1S/C18H28F6O4.C13H22O3/c1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-4-13(2,3)12(15)16-11-7-8-5-9(11)10(14)6-8/h10-12,26-27H,6-9H2,1-5H3;8-11,14H,4-7H2,1-3H3
• InChIKey: RZAMCECABXABOA-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?

The IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate (CID 160768735) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate.

What is the SMILES notation for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?

The canonical SMILES for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC2CC(O)C1C2.

What is the InChIKey of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?

The InChIKey is RZAMCECABXABOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O4.C13H22O3/c1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-4-13(2,3)12(15)16-11-7-8-5-9(11)10(14)6-8/h10-12,26-27H,6-9H2,1-5H3;8-11,14H,4-7H2,1-3H3.

What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate has a molecular weight of 648.72 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(6-hydroxy-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160768735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).