[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

C20H34F6O3 — CID 139315383

IUPAC[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(CC(C)(C)C)C(C)C
InChIInChI=1S/C20H34F6O3/c1-12(2)9-14(10-18(28,19(21,22)23)20(24,25)26)29-15(27)17(8,13(3)4)11-16(5,6)7/h12-14,28H,9-11H2,1-8H3
InChIKeyNLYSTIKZPYBSSE-UHFFFAOYSA-N
MW436.48 g/mol
LogP6.29
Rot. Bonds8

About [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 139315383) has the molecular formula C20H34F6O3 and a molecular weight of 436.48 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID139315383
Molecular FormulaC20H34F6O3
Molecular Weight436.48 g/mol
Exact Mass436.24
IUPAC Name[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(CC(C)(C)C)C(C)C
InChIInChI=1S/C20H34F6O3/c1-12(2)9-14(10-18(28,19(21,22)23)20(24,25)26)29-15(27)17(8,13(3)4)11-16(5,6)7/h12-14,28H,9-11H2,1-8H3
InChIKeyNLYSTIKZPYBSSE-UHFFFAOYSA-N
XLogP6.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 56.29
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-tert-butyl-2,3,3-trimethylpentanoate
CID 134502370
[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 129203649
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 118200746
[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 146882115
1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol
CID 170140135
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
bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 158930773
1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123702828
2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123494424
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123796046
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-butan-2-yl-2,4,4-trimethylhexanoate
CID 166810528

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 139315383) is [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(CC(C)(C)C)C(C)C.
What is the InChIKey of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is NLYSTIKZPYBSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F6O3/c1-12(2)9-14(10-18(28,19(21,22)23)20(24,25)26)29-15(27)17(8,13(3)4)11-16(5,6)7/h12-14,28H,9-11H2,1-8H3.
What are the key properties of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 436.48 g/mol, XLogP of 6.29, 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] 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 139315383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).