[4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate

C16H22F6O4 — CID 129118646

IUPAC[4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(CC)(OCC(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C16H22F6O4/c1-4-13(7-5-11(6-8-13)26-12(23)10(2)3)25-9-14(24,15(17,18)19)16(20,21)22/h11,24H,2,4-9H2,1,3H3
InChIKeyXFTCAXDFKHULFB-UHFFFAOYSA-N
MW392.34 g/mol
LogP4.07
Rot. Bonds6

About [4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate

[4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 129118646) has the molecular formula C16H22F6O4 and a molecular weight of 392.34 g/mol. Its IUPAC name is [4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate
PubChem CID129118646
Molecular FormulaC16H22F6O4
Molecular Weight392.34 g/mol
Exact Mass392.14
IUPAC Name[4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(CC)(OCC(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C16H22F6O4/c1-4-13(7-5-11(6-8-13)26-12(23)10(2)3)25-9-14(24,15(17,18)19)16(20,21)22/h11,24H,2,4-9H2,1,3H3
InChIKeyXFTCAXDFKHULFB-UHFFFAOYSA-N
XLogP4.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate
CID 129118739
[4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate
CID 129118673
(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate
CID 130305226
[4-ethyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)cyclononyl] 2-methylprop-2-enoate;[5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate;[2-(2-hydroxy-2-methylpropoxy)-2-propan-2-ylcyclopropyl] 2-methylprop-2-enoate;[5-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate;[2-propan-2-yl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)cyclopentyl] 2-methylprop-2-enoate;[3-propan-2-yl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclobutyl] 2-methylprop-2-enoate;[4-propan-2-yl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate
CID 158605257
butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
CID 174949119
[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 58819322
[4-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cycloheptyl] 2-methylprop-2-enoate
CID 129118474
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930
[4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate
CID 129118748
[2-ethyl-2-(2-hydroxy-2-methylpropoxy)cyclohexyl] 2-methylprop-2-enoate;1-[3-ethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)cyclopentyl]ethyl 2-methylprop-2-enoate;[3-ethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)cyclopentyl]methyl 2-methylprop-2-enoate;[2-ethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)cyclopentyl] 2-methylprop-2-enoate;[3-ethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)cyclopentyl] 2-methylprop-2-enoate;[4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate;[2-(2-hydroxy-2-methylpropoxy)-2-methylcyclohexyl] 2-methylprop-2-enoate;[3-(2-hydroxy-2-methylpropoxy)-3-methylcyclohexyl] 2-methylprop-2-enoate
CID 160571537
sodium;2-chloroacetyl chloride;[4-(2-chloroacetyl)oxy-4-ethylcyclohexyl] 2-methylprop-2-enoate;(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate;[2-[1-ethyl-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 162037183
(4-ethylcyclohexyl) 2-methylprop-2-enoate
CID 22250722

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate (CID 129118646) is [4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(CC)(OCC(O)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of [4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is XFTCAXDFKHULFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O4/c1-4-13(7-5-11(6-8-13)26-12(23)10(2)3)25-9-14(24,15(17,18)19)16(20,21)22/h11,24H,2,4-9H2,1,3H3.
What are the key properties of [4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate?
[4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 392.34 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).