[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate

C16H19F11O3 — CID 88854192

IUPAC[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate
SMILESCCC1CC(C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)C(C)(F)C1(F)F
InChIInChI=1S/C16H19F11O3/c1-3-8-7-9(14(20,21)11(2,17)13(8,18)19)10(28)30-6-4-5-12(29,15(22,23)24)16(25,26)27/h8-9,29H,3-7H2,1-2H3
InChIKeyRTSLDHDAMCUHDK-UHFFFAOYSA-N
MW468.30 g/mol
LogP5.21
Rot. Bonds6

About [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate (PubChem CID 88854192) has the molecular formula C16H19F11O3 and a molecular weight of 468.30 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate
PubChem CID88854192
Molecular FormulaC16H19F11O3
Molecular Weight468.30 g/mol
Exact Mass468.12
IUPAC Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate
SMILESCCC1CC(C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)C(C)(F)C1(F)F
InChIInChI=1S/C16H19F11O3/c1-3-8-7-9(14(20,21)11(2,17)13(8,18)19)10(28)30-6-4-5-12(29,15(22,23)24)16(25,26)27/h8-9,29H,3-7H2,1-2H3
InChIKeyRTSLDHDAMCUHDK-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.30
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-2,2-difluoro-3-(hydroxymethyl)nonanoate
CID 176437506
Cyclohexaneacetic acid, alpha-ethyl-, 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl ester
CID 634111
Hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate
CID 10636306
Ethyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate
CID 10933036
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl 4-ethylcyclohexane-1-carboxylate
CID 18649910
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl 4-propylcyclohexane-1-carboxylate
CID 18649911
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl 4-ethylcyclohexane-1-carboxylate
CID 18649937
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl 4-propylcyclohexane-1-carboxylate
CID 18649938
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl 4-ethylcyclohexane-1-carboxylate
CID 18649955
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl 4-propylcyclohexane-1-carboxylate
CID 18649956
[4-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate
CID 20826527
Methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate
CID 20826548

Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate?
The IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate (CID 88854192) is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate is CCC1CC(C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)C(C)(F)C1(F)F.
What is the InChIKey of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate?
The InChIKey is RTSLDHDAMCUHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F11O3/c1-3-8-7-9(14(20,21)11(2,17)13(8,18)19)10(28)30-6-4-5-12(29,15(22,23)24)16(25,26)27/h8-9,29H,3-7H2,1-2H3.
What are the key properties of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate?
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate has a molecular weight of 468.30 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 5-ethyl-2,2,3,4,4-pentafluoro-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 88854192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).