[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate

C21H36F6O3 — CID 134502370

IUPAC[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate
SMILESCCC(C)(C)C(C)(C(=O)OC(CC(C)C)CC(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C21H36F6O3/c1-10-17(7,8)18(9,16(4,5)6)15(28)30-14(11-13(2)3)12-19(29,20(22,23)24)21(25,26)27/h13-14,29H,10-12H2,1-9H3
InChIKeyZFSFGLKIDOEAPM-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.68
Rot. Bonds8

About [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate

[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate (PubChem CID 134502370) has the molecular formula C21H36F6O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate
PubChem CID134502370
Molecular FormulaC21H36F6O3
Molecular Weight450.50 g/mol
Exact Mass450.26
IUPAC Name[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate
SMILESCCC(C)(C)C(C)(C(=O)OC(CC(C)C)CC(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C21H36F6O3/c1-10-17(7,8)18(9,16(4,5)6)15(28)30-14(11-13(2)3)12-19(29,20(22,23)24)21(25,26)27/h13-14,29H,10-12H2,1-9H3
InChIKeyZFSFGLKIDOEAPM-UHFFFAOYSA-N
XLogP6.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
CID 118517370
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 139315383
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 118200746
bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 158930773
1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol
CID 170140135
CID 89140128
CID 89140128
2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate
CID 91366091
(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate
CID 159165579
[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 129203649
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-butan-2-yl-2,4,4-trimethylhexanoate
CID 166810528
2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 159675018
1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 88981405

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate?
The IUPAC name of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate (CID 134502370) is [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate.
What is the SMILES notation for [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate?
The canonical SMILES for [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate is CCC(C)(C)C(C)(C(=O)OC(CC(C)C)CC(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C.
What is the InChIKey of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate?
The InChIKey is ZFSFGLKIDOEAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F6O3/c1-10-17(7,8)18(9,16(4,5)6)15(28)30-14(11-13(2)3)12-19(29,20(22,23)24)21(25,26)27/h13-14,29H,10-12H2,1-9H3.
What are the key properties of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate?
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate has a molecular weight of 450.50 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate is sourced from PubChem (CID 134502370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).