[5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate

C20H34F6O2 — CID 118450092

IUPAC[5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC(C)CC(C(F)(F)F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C20H34F6O2/c1-9-16(4,5)12-18(8,17(6,7)10-2)15(27)28-13(3)11-14(19(21,22)23)20(24,25)26/h13-14H,9-12H2,1-8H3
InChIKeyZQPIBJUCSGGSRJ-UHFFFAOYSA-N
MW420.48 g/mol
LogP7.32
Rot. Bonds9

About [5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate

[5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate (PubChem CID 118450092) has the molecular formula C20H34F6O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate.

Molecular Properties

Compound Name[5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
PubChem CID118450092
Molecular FormulaC20H34F6O2
Molecular Weight420.48 g/mol
Exact Mass420.25
IUPAC Name[5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC(C)CC(C(F)(F)F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C20H34F6O2/c1-9-16(4,5)12-18(8,17(6,7)10-2)15(27)28-13(3)11-14(19(21,22)23)20(24,25)26/h13-14H,9-12H2,1-8H3
InChIKeyZQPIBJUCSGGSRJ-UHFFFAOYSA-N
XLogP7.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate
CID 59126267
[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 89045555
[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate
CID 90305078
1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 88895102
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-butan-2-yl-2,4,4-trimethylhexanoate
CID 166810528
1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 88981405
1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid
CID 155203543
(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate
CID 123951236
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 88535293
3-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 59594152
1,1,1,3-tetrafluoropropan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 58789609
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 89467626

Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The IUPAC name of [5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate (CID 118450092) is [5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate.
What is the SMILES notation for [5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The canonical SMILES for [5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate is CCC(C)(C)CC(C)(C(=O)OC(C)CC(C(F)(F)F)C(F)(F)F)C(C)(C)CC.
What is the InChIKey of [5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The InChIKey is ZQPIBJUCSGGSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F6O2/c1-9-16(4,5)12-18(8,17(6,7)10-2)15(27)28-13(3)11-14(19(21,22)23)20(24,25)26/h13-14H,9-12H2,1-8H3.
What are the key properties of [5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
[5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate has a molecular weight of 420.48 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate is sourced from PubChem (CID 118450092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).