[3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate

C20H24F12O4 — CID 87761830

IUPAC[3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(CC(O)(C(F)C(F)F)C(F)(F)F)CC(CC(O)(C(F)C(F)F)C(F)(F)F)C1
InChIInChI=1S/C20H24F12O4/c1-8(2)16(33)36-11-4-9(6-17(34,19(27,28)29)12(21)14(23)24)3-10(5-11)7-18(35,20(30,31)32)13(22)15(25)26/h9-15,34-35H,1,3-7H2,2H3
InChIKeyKIIKFSJOWDGHLK-UHFFFAOYSA-N
MW556.38 g/mol
LogP5.46
Rot. Bonds10

About [3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate

[3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 87761830) has the molecular formula C20H24F12O4 and a molecular weight of 556.38 g/mol. Its IUPAC name is [3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate
PubChem CID87761830
Molecular FormulaC20H24F12O4
Molecular Weight556.38 g/mol
Exact Mass556.15
IUPAC Name[3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(CC(O)(C(F)C(F)F)C(F)(F)F)CC(CC(O)(C(F)C(F)F)C(F)(F)F)C1
InChIInChI=1S/C20H24F12O4/c1-8(2)16(33)36-11-4-9(6-17(34,19(27,28)29)12(21)14(23)24)3-10(5-11)7-18(35,20(30,31)32)13(22)15(25)26/h9-15,34-35H,1,3-7H2,2H3
InChIKeyKIIKFSJOWDGHLK-UHFFFAOYSA-N
XLogP5.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.38
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 90167721
[3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate
CID 129118690
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate
CID 58455654
[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 58819322
[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 59616257
[3-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate
CID 141230504
[5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate
CID 129118502
8-azabicyclo[3.2.1]octan-3-yl 2-methylprop-2-enoate
CID 164845118
(4-ethylcyclohexyl) 2-methylprop-2-enoate
CID 22250722
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate
CID 89187951
[3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 89260977
[4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate
CID 129118646

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate (CID 87761830) is [3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(CC(O)(C(F)C(F)F)C(F)(F)F)CC(CC(O)(C(F)C(F)F)C(F)(F)F)C1.
What is the InChIKey of [3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is KIIKFSJOWDGHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F12O4/c1-8(2)16(33)36-11-4-9(6-17(34,19(27,28)29)12(21)14(23)24)3-10(5-11)7-18(35,20(30,31)32)13(22)15(25)26/h9-15,34-35H,1,3-7H2,2H3.
What are the key properties of [3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate?
[3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 556.38 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87761830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).