(E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol

C19H15F15O4 — CID 90277651

About (E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol

(E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol (PubChem CID 90277651) has the molecular formula C19H15F15O4 and a molecular weight of 592.30 g/mol. Its IUPAC name is (E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol.

Molecular Properties

• Compound Name: (E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol
• PubChem CID: 90277651
• Molecular Formula: C19H15F15O4
• Molecular Weight: 592.30 g/mol
• Exact Mass: 592.07
• IUPAC Name: (E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol
• SMILES: Cc1cc(/C(=C/C(C)(O)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1O
• InChI: InChI=1S/C19H15F15O4/c1-7-3-8(4-10(11(7)35)14(38,18(29,30)31)19(32,33)34)9(5-12(2,36)15(20,21)22)6-13(37,16(23,24)25)17(26,27)28/h3-5,35-38H,6H2,1-2H3/b9-5+
• InChIKey: WZLHSHKDNHAJKR-WEVVVXLNSA-N
• XLogP: 5.96
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.30
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol?

The IUPAC name of (E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol (CID 90277651) is (E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol.

What is the SMILES notation for (E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol?

The canonical SMILES for (E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol is Cc1cc(/C(=C/C(C)(O)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1O.

What is the InChIKey of (E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol?

The InChIKey is WZLHSHKDNHAJKR-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H15F15O4/c1-7-3-8(4-10(11(7)35)14(38,18(29,30)31)19(32,33)34)9(5-12(2,36)15(20,21)22)6-13(37,16(23,24)25)17(26,27)28/h3-5,35-38H,6H2,1-2H3/b9-5+.

What are the key properties of (E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol?

(E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol has a molecular weight of 592.30 g/mol, XLogP of 5.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol is sourced from PubChem (CID 90277651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).