[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate

C102H155F6NO20 — CID 158611034

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 158611034) has the molecular formula C102H155F6NO20 and a molecular weight of 1829.34 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

• Compound Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate
• PubChem CID: 158611034
• Molecular Formula: C102H155F6NO20
• Molecular Weight: 1829.34 g/mol
• Exact Mass: 1828.10
• IUPAC Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(CO)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)(CO)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(CC)CO)CCCC1
• InChI: InChI=1S/C18H28F6O4.C17H24O3.C17H24O2.C15H19NO5.C13H24O3.C12H22O2.C10H14O/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;1-3-16(2,13-18)15(19)20-17(11-7-8-12-17)14-9-5-4-6-10-14;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-3-14(2,7-17)12(18)20-10-8-4-9-11(10)21-13(19)15(9,5-8)6-16;1-4-12(3,10-14)11(15)16-13(5-2)8-6-7-9-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h10-12,26-27H,6-9H2,1-5H3;4-6,9-10,18H,3,7-8,11-13H2,1-2H3;5-7,10-11H,4,8-9,12-13H2,1-3H3;8-11,17H,3-5,7H2,1-2H3;14H,4-10H2,1-3H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3
• InChIKey: HWVNRIVEXQMARY-UHFFFAOYSA-N
• XLogP: 21.87
• TPSA: 329.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1829.34
LogP ≤ 5	21.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate?

The IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate (CID 158611034) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate.

What is the SMILES notation for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate?

The canonical SMILES for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(CO)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)(CO)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(CC)CO)CCCC1.

What is the InChIKey of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate?

The InChIKey is HWVNRIVEXQMARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O4.C17H24O3.C17H24O2.C15H19NO5.C13H24O3.C12H22O2.C10H14O/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;1-3-16(2,13-18)15(19)20-17(11-7-8-12-17)14-9-5-4-6-10-14;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-3-14(2,7-17)12(18)20-10-8-4-9-11(10)21-13(19)15(9,5-8)6-16;1-4-12(3,10-14)11(15)16-13(5-2)8-6-7-9-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h10-12,26-27H,6-9H2,1-5H3;4-6,9-10,18H,3,7-8,11-13H2,1-2H3;5-7,10-11H,4,8-9,12-13H2,1-3H3;8-11,17H,3-5,7H2,1-2H3;14H,4-10H2,1-3H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3.

What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate?

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 1829.34 g/mol, XLogP of 21.87, 28 rotatable bonds, 6 hydrogen bond donors, and 21 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;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate;(1-ethylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 158611034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).