1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol

C19H23F9O — CID 23591029

IUPAC1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol
SMILESC=C(CC(CC(F)=C(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C1CC2(CCCC2)C1
InChIInChI=1S/C19H23F9O/c1-11(13-9-16(10-13)4-2-3-5-16)6-12(7-14(20)15(21)22)8-17(29,18(23,24)25)19(26,27)28/h12-13,29H,1-10H2
InChIKeyMERWVEVZXQHOOU-UHFFFAOYSA-N
MW438.37 g/mol
LogP7.23
Rot. Bonds7

About 1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol

1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol (PubChem CID 23591029) has the molecular formula C19H23F9O and a molecular weight of 438.37 g/mol. Its IUPAC name is 1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol.

Molecular Properties

Compound Name1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol
PubChem CID23591029
Molecular FormulaC19H23F9O
Molecular Weight438.37 g/mol
Exact Mass438.16
IUPAC Name1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol
SMILESC=C(CC(CC(F)=C(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C1CC2(CCCC2)C1
InChIInChI=1S/C19H23F9O/c1-11(13-9-16(10-13)4-2-3-5-16)6-12(7-14(20)15(21)22)8-17(29,18(23,24)25)19(26,27)28/h12-13,29H,1-10H2
InChIKeyMERWVEVZXQHOOU-UHFFFAOYSA-N
XLogP7.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol with MolForge

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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
1,1,1,5,5,6,7,7-octafluoro-4-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hept-6-en-2-ol
CID 23591023
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-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hept-6-en-2-ol
CID 23591031
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
4-(2-Cyclohexylprop-2-enyl)-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol
CID 23591061
4-(2-Cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol
CID 23591062
1,1,1,6,7,7-Hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol
CID 74067348
4,4-difluoro-3-methyl-1-[(1R)-3-methylidenecyclopentyl]octan-3-ol
CID 142984266

Frequently Asked Questions

What is the IUPAC name of 1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol?
The IUPAC name of 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) is 1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol.
What is the SMILES notation for 1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol?
The canonical SMILES for 1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol is C=C(CC(CC(F)=C(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C1CC2(CCCC2)C1.
What is the InChIKey of 1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol?
The InChIKey is MERWVEVZXQHOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F9O/c1-11(13-9-16(10-13)4-2-3-5-16)6-12(7-14(20)15(21)22)8-17(29,18(23,24)25)19(26,27)28/h12-13,29H,1-10H2.
What are the key properties of 1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol?
1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol has a molecular weight of 438.37 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,6,7,7-hexafluoro-4-(2-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol is sourced from PubChem (CID 23591029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).