3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol

C16H19F9O — CID 23591050

IUPAC3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-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)C1CCCCC1
InChIInChI=1S/C16H19F9O/c1-9(10-5-3-2-4-6-10)7-11(8-12(17)13(18)19)14(26,15(20,21)22)16(23,24)25/h10-11,26H,1-8H2
InChIKeyWMCNWSWJEXJMIV-UHFFFAOYSA-N
MW398.31 g/mol
LogP6.45
Rot. Bonds6

About 3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol

3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol (PubChem CID 23591050) has the molecular formula C16H19F9O and a molecular weight of 398.31 g/mol. Its IUPAC name is 3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol.

Molecular Properties

Compound Name3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol
PubChem CID23591050
Molecular FormulaC16H19F9O
Molecular Weight398.31 g/mol
Exact Mass398.13
IUPAC Name3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-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)C1CCCCC1
InChIInChI=1S/C16H19F9O/c1-9(10-5-3-2-4-6-10)7-11(8-12(17)13(18)19)14(26,15(20,21)22)16(23,24)25/h10-11,26H,1-8H2
InChIKeyWMCNWSWJEXJMIV-UHFFFAOYSA-N
XLogP6.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The IUPAC name of 3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol (CID 23591050) is 3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol.
What is the SMILES notation for 3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The canonical SMILES for 3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-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)C1CCCCC1.
What is the InChIKey of 3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The InChIKey is WMCNWSWJEXJMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F9O/c1-9(10-5-3-2-4-6-10)7-11(8-12(17)13(18)19)14(26,15(20,21)22)16(23,24)25/h10-11,26H,1-8H2.
What are the key properties of 3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol has a molecular weight of 398.31 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylprop-2-enyl)-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol is sourced from PubChem (CID 23591050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).