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

C18H19F11O — CID 23591017

IUPAC1,1,1,4,4,5,6,6-octafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol
SMILESC=C(CC(C(F)(F)C(F)=C(F)F)C(O)(C(F)(F)F)C(F)(F)F)C1CC2(CCCC2)C1
InChIInChI=1S/C18H19F11O/c1-9(10-7-14(8-10)4-2-3-5-14)6-11(15(22,23)12(19)13(20)21)16(30,17(24,25)26)18(27,28)29/h10-11,30H,1-8H2
InChIKeyCIGUJCSZCJDTAJ-UHFFFAOYSA-N
MW460.33 g/mol
LogP7.09
Rot. Bonds6

About 1,1,1,4,4,5,6,6-octafluoro-3-(2-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-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol (PubChem CID 23591017) 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-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol.

Molecular Properties

Compound Name1,1,1,4,4,5,6,6-octafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol
PubChem CID23591017
Molecular FormulaC18H19F11O
Molecular Weight460.33 g/mol
Exact Mass460.13
IUPAC Name1,1,1,4,4,5,6,6-octafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol
SMILESC=C(CC(C(F)(F)C(F)=C(F)F)C(O)(C(F)(F)F)C(F)(F)F)C1CC2(CCCC2)C1
InChIInChI=1S/C18H19F11O/c1-9(10-7-14(8-10)4-2-3-5-14)6-11(15(22,23)12(19)13(20)21)16(30,17(24,25)26)18(27,28)29/h10-11,30H,1-8H2
InChIKeyCIGUJCSZCJDTAJ-UHFFFAOYSA-N
XLogP7.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.33
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

1,1,1,5,5,6,7,7-Octafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol
CID 23591021
1,1,1,5,6,6-Hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol
CID 23591025
1,1,1,6,7,7-Hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol
CID 23591029
1,1,2,3,3-Pentafluoro-6-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol
CID 23591033
1,1,2-Trifluoro-6-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol
CID 23591037
3-(2-Cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol
CID 23591049
3-(2-Cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol
CID 23591050
2-[1-(2-Cyclopentylprop-2-enyl)-3-fluorocyclobut-2-en-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58854816
1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol
CID 174114541
2-[(4-Tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 162551777
2-[3-(2,3,3,4-Tetramethylpent-4-en-2-yl)cyclobutyl]propan-2-ol
CID 68280392

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,5,6,6-octafluoro-3-(2-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-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol (CID 23591017) is 1,1,1,4,4,5,6,6-octafluoro-3-(2-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-(2-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-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol is C=C(CC(C(F)(F)C(F)=C(F)F)C(O)(C(F)(F)F)C(F)(F)F)C1CC2(CCCC2)C1.
What is the InChIKey of 1,1,1,4,4,5,6,6-octafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol?
The InChIKey is CIGUJCSZCJDTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F11O/c1-9(10-7-14(8-10)4-2-3-5-14)6-11(15(22,23)12(19)13(20)21)16(30,17(24,25)26)18(27,28)29/h10-11,30H,1-8H2.
What are the key properties of 1,1,1,4,4,5,6,6-octafluoro-3-(2-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-(2-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-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol is sourced from PubChem (CID 23591017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).