1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol

C13H11F15O3 — CID 58743474

About 1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol

1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol (PubChem CID 58743474) has the molecular formula C13H11F15O3 and a molecular weight of 500.20 g/mol. Its IUPAC name is 1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol.

Molecular Properties

• Compound Name: 1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol
• PubChem CID: 58743474
• Molecular Formula: C13H11F15O3
• Molecular Weight: 500.20 g/mol
• Exact Mass: 500.05
• IUPAC Name: 1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol
• SMILES: CC(O)(C=C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H11F15O3/c1-6(29,9(14,15)16)2-5(3-7(30,10(17,18)19)11(20,21)22)4-8(31,12(23,24)25)13(26,27)28/h2,29-31H,3-4H2,1H3
• InChIKey: UMAITPQYUUILFG-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.20
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol?

The IUPAC name of 1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol (CID 58743474) is 1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol.

What is the SMILES notation for 1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol?

The canonical SMILES for 1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol is CC(O)(C=C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol?

The InChIKey is UMAITPQYUUILFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F15O3/c1-6(29,9(14,15)16)2-5(3-7(30,10(17,18)19)11(20,21)22)4-8(31,12(23,24)25)13(26,27)28/h2,29-31H,3-4H2,1H3.

What are the key properties of 1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol?

1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol has a molecular weight of 500.20 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,7,7,7-hexafluoro-2-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)hept-3-ene-2,6-diol is sourced from PubChem (CID 58743474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).