1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol

C18H19F11O — CID 23591019

About 1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol

1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol (PubChem CID 23591019) has the molecular formula C18H19F11O and a molecular weight of 460.33 g/mol. Its IUPAC name is 1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol.

Molecular Properties

• Compound Name: 1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol
• PubChem CID: 23591019
• Molecular Formula: C18H19F11O
• Molecular Weight: 460.33 g/mol
• Exact Mass: 460.13
• IUPAC Name: 1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol
• SMILES: OC(C(C/C=C/C1CC2(CCCC2)C1)C(F)(F)C(F)=C(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H19F11O/c19-12(13(20)21)15(22,23)11(16(30,17(24,25)26)18(27,28)29)5-3-4-10-8-14(9-10)6-1-2-7-14/h3-4,10-11,30H,1-2,5-9H2/b4-3+
• InChIKey: UEWHUWONWHDMTG-ONEGZZNKSA-N
• XLogP: 7.09
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.33
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol?

The IUPAC name of 1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol (CID 23591019) is 1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol.

What is the SMILES notation for 1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol?

The canonical SMILES for 1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol is OC(C(C/C=C/C1CC2(CCCC2)C1)C(F)(F)C(F)=C(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol?

The InChIKey is UEWHUWONWHDMTG-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H19F11O/c19-12(13(20)21)15(22,23)11(16(30,17(24,25)26)18(27,28)29)5-3-4-10-8-14(9-10)6-1-2-7-14/h3-4,10-11,30H,1-2,5-9H2/b4-3+.

What are the key properties of 1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol?

1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol has a molecular weight of 460.33 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol is sourced from PubChem (CID 23591019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).