3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol

C16H17F11O — CID 23591049

IUPAC3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-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)C1CCCCC1
InChIInChI=1S/C16H17F11O/c1-8(9-5-3-2-4-6-9)7-10(13(20,21)11(17)12(18)19)14(28,15(22,23)24)16(25,26)27/h9-10,28H,1-7H2
InChIKeyMMSRMHGCQLQRLF-UHFFFAOYSA-N
MW434.29 g/mol
LogP6.70
Rot. Bonds6

About 3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol

3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol (PubChem CID 23591049) has the molecular formula C16H17F11O and a molecular weight of 434.29 g/mol. Its IUPAC name is 3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol.

Molecular Properties

Compound Name3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol
PubChem CID23591049
Molecular FormulaC16H17F11O
Molecular Weight434.29 g/mol
Exact Mass434.11
IUPAC Name3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-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)C1CCCCC1
InChIInChI=1S/C16H17F11O/c1-8(9-5-3-2-4-6-9)7-10(13(20,21)11(17)12(18)19)14(28,15(22,23)24)16(25,26)27/h9-10,28H,1-7H2
InChIKeyMMSRMHGCQLQRLF-UHFFFAOYSA-N
XLogP6.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 56.70
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)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The IUPAC name of 3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol (CID 23591049) is 3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol.
What is the SMILES notation for 3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The canonical SMILES for 3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-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)C1CCCCC1.
What is the InChIKey of 3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The InChIKey is MMSRMHGCQLQRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F11O/c1-8(9-5-3-2-4-6-9)7-10(13(20,21)11(17)12(18)19)14(28,15(22,23)24)16(25,26)27/h9-10,28H,1-7H2.
What are the key properties of 3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
3-(2-cyclohexylprop-2-enyl)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol has a molecular weight of 434.29 g/mol, XLogP of 6.70, 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)-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol is sourced from PubChem (CID 23591049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).