[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate

C22H33F9O3 — CID 90687901

IUPAC[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate
SMILESCCC(C)(CC(C)(C)C)C(=O)OC1CC(C(C)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C22H33F9O3/c1-7-18(6,11-17(3,4)5)16(32)34-15-9-13(12(2)20(23,24)25)8-14(10-15)19(33,21(26,27)28)22(29,30)31/h12-15,33H,7-11H2,1-6H3
InChIKeyVGKQDMHIHCSAFB-UHFFFAOYSA-N
MW516.49 g/mol
LogP7.22
Rot. Bonds6

About [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate (PubChem CID 90687901) has the molecular formula C22H33F9O3 and a molecular weight of 516.49 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate
PubChem CID90687901
Molecular FormulaC22H33F9O3
Molecular Weight516.49 g/mol
Exact Mass516.23
IUPAC Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate
SMILESCCC(C)(CC(C)(C)C)C(=O)OC1CC(C(C)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C22H33F9O3/c1-7-18(6,11-17(3,4)5)16(32)34-15-9-13(12(2)20(23,24)25)8-14(10-15)19(33,21(26,27)28)22(29,30)31/h12-15,33H,7-11H2,1-6H3
InChIKeyVGKQDMHIHCSAFB-UHFFFAOYSA-N
XLogP7.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate?
The IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate (CID 90687901) is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate is CCC(C)(CC(C)(C)C)C(=O)OC1CC(C(C)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate?
The InChIKey is VGKQDMHIHCSAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F9O3/c1-7-18(6,11-17(3,4)5)16(32)34-15-9-13(12(2)20(23,24)25)8-14(10-15)19(33,21(26,27)28)22(29,30)31/h12-15,33H,7-11H2,1-6H3.
What are the key properties of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate?
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate has a molecular weight of 516.49 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoropropan-2-yl)cyclohexyl] 2-ethyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 90687901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).