[5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate

C20H30F6O4 — CID 129118739

IUPAC[5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCCC(CC)(OCC(O)(C(F)(F)F)C(F)(F)F)CCC1
InChIInChI=1S/C20H30F6O4/c1-4-17(29-13-18(28,19(21,22)23)20(24,25)26)11-7-5-6-9-15(10-8-12-17)30-16(27)14(2)3/h15,28H,2,4-13H2,1,3H3
InChIKeyZTXWIRJVUHXJGC-UHFFFAOYSA-N
MW448.44 g/mol
LogP5.63
Rot. Bonds6

About [5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate

[5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate (PubChem CID 129118739) has the molecular formula C20H30F6O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is [5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate
PubChem CID129118739
Molecular FormulaC20H30F6O4
Molecular Weight448.44 g/mol
Exact Mass448.20
IUPAC Name[5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCCC(CC)(OCC(O)(C(F)(F)F)C(F)(F)F)CCC1
InChIInChI=1S/C20H30F6O4/c1-4-17(29-13-18(28,19(21,22)23)20(24,25)26)11-7-5-6-9-15(10-8-12-17)30-16(27)14(2)3/h15,28H,2,4-13H2,1,3H3
InChIKeyZTXWIRJVUHXJGC-UHFFFAOYSA-N
XLogP5.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 55.63
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

[4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate
CID 129118646
[4-ethyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate
CID 129118673
[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
[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate
CID 129118859
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
[4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate
CID 129118463
[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate
CID 58999843
cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 174857281

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate?
The IUPAC name of [5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate (CID 129118739) is [5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCCCC(CC)(OCC(O)(C(F)(F)F)C(F)(F)F)CCC1.
What is the InChIKey of [5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate?
The InChIKey is ZTXWIRJVUHXJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F6O4/c1-4-17(29-13-18(28,19(21,22)23)20(24,25)26)11-7-5-6-9-15(10-8-12-17)30-16(27)14(2)3/h15,28H,2,4-13H2,1,3H3.
What are the key properties of [5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate?
[5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate has a molecular weight of 448.44 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).