1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate

C33H42F18O7 — CID 59002494

IUPAC1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C33H42F18O7/c1-5-24(4,22(53)58-20(16-9-7-6-8-10-16)14-25(54,28(34,35)36)29(37,38)39)15-23(2,3)21(52)57-19-12-17(26(55,30(40,41)42)31(43,44)45)11-18(13-19)27(56,32(46,47)48)33(49,50)51/h16-20,54-56H,5-15H2,1-4H3
InChIKeyKQEBYBPKOGDDLS-UHFFFAOYSA-N
MW892.66 g/mol
LogP9.60
Rot. Bonds12

About 1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 59002494) has the molecular formula C33H42F18O7 and a molecular weight of 892.66 g/mol. Its IUPAC name is 1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID59002494
Molecular FormulaC33H42F18O7
Molecular Weight892.66 g/mol
Exact Mass892.26
IUPAC Name1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C33H42F18O7/c1-5-24(4,22(53)58-20(16-9-7-6-8-10-16)14-25(54,28(34,35)36)29(37,38)39)15-23(2,3)21(52)57-19-12-17(26(55,30(40,41)42)31(43,44)45)11-18(13-19)27(56,32(46,47)48)33(49,50)51/h16-20,54-56H,5-15H2,1-4H3
InChIKeyKQEBYBPKOGDDLS-UHFFFAOYSA-N
XLogP9.60
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.66
LogP ≤ 59.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate with MolForge

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Related Compounds

[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate
CID 121419618
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 58925469
5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate
CID 158215943
[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate
CID 129168334
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate;2-[2-butan-2-yloxy-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-ol;1,1,1,7,7,7-hexafluoro-4-(2-methylbutoxy)-2,6-bis(trifluoromethyl)heptane-2,6-diol;methane
CID 158305997
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 160716119
5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 163831756
6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid
CID 130177749
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 160534772
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,3,3-trimethyl-2-propan-2-ylbutanoate
CID 143668207
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991

Frequently Asked Questions

What is the IUPAC name of 1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate (CID 59002494) is 1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1.
What is the InChIKey of 1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is KQEBYBPKOGDDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F18O7/c1-5-24(4,22(53)58-20(16-9-7-6-8-10-16)14-25(54,28(34,35)36)29(37,38)39)15-23(2,3)21(52)57-19-12-17(26(55,30(40,41)42)31(43,44)45)11-18(13-19)27(56,32(46,47)48)33(49,50)51/h16-20,54-56H,5-15H2,1-4H3.
What are the key properties of 1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 892.66 g/mol, XLogP of 9.60, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 59002494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).