[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

C24H37F9O6 — CID 129118756

IUPAC[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
SMILESC=C(C)C(=O)OC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)C(C)(C)C(C)(C)OC(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H37F9O6/c1-12(2)15(34)37-16(18(7,8)38-13(3)20(11,35)22(25,26)27)17(5,6)19(9,10)39-14(4)21(36,23(28,29)30)24(31,32)33/h13-14,16,35-36H,1H2,2-11H3
InChIKeyJUFOVDIUXYVNGB-UHFFFAOYSA-N
MW592.54 g/mol
LogP6.04
Rot. Bonds11

About [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

[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 (PubChem CID 129118756) has the molecular formula C24H37F9O6 and a molecular weight of 592.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID129118756
Molecular FormulaC24H37F9O6
Molecular Weight592.54 g/mol
Exact Mass592.24
IUPAC Name[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
SMILESC=C(C)C(=O)OC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)C(C)(C)C(C)(C)OC(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H37F9O6/c1-12(2)15(34)37-16(18(7,8)38-13(3)20(11,35)22(25,26)27)17(5,6)19(9,10)39-14(4)21(36,23(28,29)30)24(31,32)33/h13-14,16,35-36H,1H2,2-11H3
InChIKeyJUFOVDIUXYVNGB-UHFFFAOYSA-N
XLogP6.04
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 11199384
[3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate
CID 129118690
[2,4-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclopentyl] 2-methylprop-2-enoate
CID 129118863
azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate
CID 87146988
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid
CID 158857444
[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 129120853
[1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 118360929
propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate
CID 89484769
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873
(3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride
CID 173041464
[3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 89260977

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)C(C)(C)C(C)(C)OC(C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is JUFOVDIUXYVNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F9O6/c1-12(2)15(34)37-16(18(7,8)38-13(3)20(11,35)22(25,26)27)17(5,6)19(9,10)39-14(4)21(36,23(28,29)30)24(31,32)33/h13-14,16,35-36H,1H2,2-11H3.
What are the key properties of [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?
[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 has a molecular weight of 592.54 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 129118756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).