[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate

C18H28F6O3 — CID 121419618

IUPAC[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate
SMILESCC(C)CC(C)(C)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCC1
InChIInChI=1S/C18H28F6O3/c1-11(2)9-15(3,4)14(25)27-13(12-7-5-6-8-12)10-16(26,17(19,20)21)18(22,23)24/h11-13,26H,5-10H2,1-4H3
InChIKeyFUZFHUBLDJXIDX-UHFFFAOYSA-N
MW406.41 g/mol
LogP5.41
Rot. Bonds7

About [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate

[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate (PubChem CID 121419618) has the molecular formula C18H28F6O3 and a molecular weight of 406.41 g/mol. Its IUPAC name is [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate.

Molecular Properties

Compound Name[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate
PubChem CID121419618
Molecular FormulaC18H28F6O3
Molecular Weight406.41 g/mol
Exact Mass406.19
IUPAC Name[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate
SMILESCC(C)CC(C)(C)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCC1
InChIInChI=1S/C18H28F6O3/c1-11(2)9-15(3,4)14(25)27-13(12-7-5-6-8-12)10-16(26,17(19,20)21)18(22,23)24/h11-13,26H,5-10H2,1-4H3
InChIKeyFUZFHUBLDJXIDX-UHFFFAOYSA-N
XLogP5.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate
CID 129168334
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
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
(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate
CID 58445805
(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;3,3-dimethyl-2-(2,2,2-trifluoroethoxy)pent-1-ene;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162021258
[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
[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] 2,2-dimethylpropanoate
CID 118517370
4-cyclohexyl-1,1,1,2-tetrafluoropentan-2-ol
CID 59760753
(E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid
CID 87373484
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate
CID 154081678

Frequently Asked Questions

What is the IUPAC name of [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate?
The IUPAC name of [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate (CID 121419618) is [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate.
What is the SMILES notation for [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate?
The canonical SMILES for [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate is CC(C)CC(C)(C)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCC1.
What is the InChIKey of [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate?
The InChIKey is FUZFHUBLDJXIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O3/c1-11(2)9-15(3,4)14(25)27-13(12-7-5-6-8-12)10-16(26,17(19,20)21)18(22,23)24/h11-13,26H,5-10H2,1-4H3.
What are the key properties of [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate?
[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate has a molecular weight of 406.41 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate is sourced from PubChem (CID 121419618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).