[3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate

C29H47F9O5 — CID 129118808

About [3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate

[3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate (PubChem CID 129118808) has the molecular formula C29H47F9O5 and a molecular weight of 646.67 g/mol. Its IUPAC name is [3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate
• PubChem CID: 129118808
• Molecular Formula: C29H47F9O5
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.33
• IUPAC Name: [3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(C(CC)(CC)CC(C)(C)C(C)(O)C(F)(F)F)C(CC)(CC)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C29H47F9O5/c1-12-24(13-2,17-21(7,8)23(11,40)27(30,31)32)19(16-42-20(39)18(5)6)25(14-3,15-4)43-22(9,10)26(41,28(33,34)35)29(36,37)38/h19,40-41H,5,12-17H2,1-4,6-11H3
• InChIKey: FZLGBJRMKYSHDL-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate?

The IUPAC name of [3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate (CID 129118808) is [3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate?

The canonical SMILES for [3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C(CC)(CC)CC(C)(C)C(C)(O)C(F)(F)F)C(CC)(CC)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate?

The InChIKey is FZLGBJRMKYSHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47F9O5/c1-12-24(13-2,17-21(7,8)23(11,40)27(30,31)32)19(16-42-20(39)18(5)6)25(14-3,15-4)43-22(9,10)26(41,28(33,34)35)29(36,37)38/h19,40-41H,5,12-17H2,1-4,6-11H3.

What are the key properties of [3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate?

[3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate has a molecular weight of 646.67 g/mol, XLogP of 8.47, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3-diethyl-7,7,7-trifluoro-6-hydroxy-5,5,6-trimethyl-2-[3-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]heptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).