[2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate

C25H40F6O6 — CID 129118863

IUPAC[2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)CC1C(C)(C)OC(C)C(C)(O)C(F)(F)F
InChIInChI=1S/C25H40F6O6/c1-13(2)19(32)35-18-12-16(20(5,6)36-14(3)22(9,33)24(26,27)28)11-17(18)21(7,8)37-15(4)23(10,34)25(29,30)31/h14-18,33-34H,1,11-12H2,2-10H3
InChIKeyMTHTUPCSKSOHOP-UHFFFAOYSA-N
MW550.58 g/mol
LogP5.49
Rot. Bonds10

About [2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate

[2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate (PubChem CID 129118863) has the molecular formula C25H40F6O6 and a molecular weight of 550.58 g/mol. Its IUPAC name is [2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate
PubChem CID129118863
Molecular FormulaC25H40F6O6
Molecular Weight550.58 g/mol
Exact Mass550.27
IUPAC Name[2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)CC1C(C)(C)OC(C)C(C)(O)C(F)(F)F
InChIInChI=1S/C25H40F6O6/c1-13(2)19(32)35-18-12-16(20(5,6)36-14(3)22(9,33)24(26,27)28)11-17(18)21(7,8)37-15(4)23(10,34)25(29,30)31/h14-18,33-34H,1,11-12H2,2-10H3
InChIKeyMTHTUPCSKSOHOP-UHFFFAOYSA-N
XLogP5.49
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate
CID 129118690
[2,4,4,5-tetramethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate
CID 129118756
[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 59616257
[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate
CID 58695475
[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate
CID 129118471
[5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxybutan-2-yl]cyclooctyl] 2-methylprop-2-enoate;[4-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycyclopentyl]cycloheptyl] 2-methylprop-2-enoate;[4-[3-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypentan-3-yl]cycloheptyl] 2-methylprop-2-enoate;[4-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cycloheptyl] 2-methylprop-2-enoate;[5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate;[4-[2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]cyclononyl] 2-methylprop-2-enoate
CID 159297660
[(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 121423123
[1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 118360929
[6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 89359573
[2-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate
CID 141230505
[2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 159839447
[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate
CID 58819273

Frequently Asked Questions

What is the IUPAC name of [2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate?
The IUPAC name of [2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate (CID 129118863) is [2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)CC1C(C)(C)OC(C)C(C)(O)C(F)(F)F.
What is the InChIKey of [2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate?
The InChIKey is MTHTUPCSKSOHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F6O6/c1-13(2)19(32)35-18-12-16(20(5,6)36-14(3)22(9,33)24(26,27)28)11-17(18)21(7,8)37-15(4)23(10,34)25(29,30)31/h14-18,33-34H,1,11-12H2,2-10H3.
What are the key properties of [2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate?
[2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate has a molecular weight of 550.58 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).