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

C18H21F9O — CID 23591025

IUPAC1,1,1,5,6,6-hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol
SMILESC=C(CC(CC(F)=C(F)F)C(O)(C(F)(F)F)C(F)(F)F)C1CC2(CCCC2)C1
InChIInChI=1S/C18H21F9O/c1-10(11-8-15(9-11)4-2-3-5-15)6-12(7-13(19)14(20)21)16(28,17(22,23)24)18(25,26)27/h11-12,28H,1-9H2
InChIKeyDMEUNXWQWZKTBI-UHFFFAOYSA-N
MW424.35 g/mol
LogP6.84
Rot. Bonds6

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

1,1,1,5,6,6-hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol (PubChem CID 23591025) has the molecular formula C18H21F9O and a molecular weight of 424.35 g/mol. Its IUPAC name is 1,1,1,5,6,6-hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol.

Molecular Properties

Compound Name1,1,1,5,6,6-hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol
PubChem CID23591025
Molecular FormulaC18H21F9O
Molecular Weight424.35 g/mol
Exact Mass424.14
IUPAC Name1,1,1,5,6,6-hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol
SMILESC=C(CC(CC(F)=C(F)F)C(O)(C(F)(F)F)C(F)(F)F)C1CC2(CCCC2)C1
InChIInChI=1S/C18H21F9O/c1-10(11-8-15(9-11)4-2-3-5-15)6-12(7-13(19)14(20)21)16(28,17(22,23)24)18(25,26)27/h11-12,28H,1-9H2
InChIKeyDMEUNXWQWZKTBI-UHFFFAOYSA-N
XLogP6.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.35
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
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
1,1,1,6,7,7-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 1,1,1,5,6,6-hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol?
The IUPAC name of 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) is 1,1,1,5,6,6-hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol.
What is the SMILES notation for 1,1,1,5,6,6-hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol?
The canonical SMILES for 1,1,1,5,6,6-hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol is C=C(CC(CC(F)=C(F)F)C(O)(C(F)(F)F)C(F)(F)F)C1CC2(CCCC2)C1.
What is the InChIKey of 1,1,1,5,6,6-hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol?
The InChIKey is DMEUNXWQWZKTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F9O/c1-10(11-8-15(9-11)4-2-3-5-15)6-12(7-13(19)14(20)21)16(28,17(22,23)24)18(25,26)27/h11-12,28H,1-9H2.
What are the key properties of 1,1,1,5,6,6-hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol?
1,1,1,5,6,6-hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol has a molecular weight of 424.35 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,6,6-hexafluoro-3-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol is sourced from PubChem (CID 23591025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).