3-[2-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol

C22H27F11O — CID 23591047

IUPAC3-[2-(4-cyclohexylcyclohexyl)prop-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)C1CCC(C2CCCCC2)CC1
InChIInChI=1S/C22H27F11O/c1-12(13-7-9-15(10-8-13)14-5-3-2-4-6-14)11-16(19(26,27)17(23)18(24)25)20(34,21(28,29)30)22(31,32)33/h13-16,34H,1-11H2
InChIKeySJEBGGCQJMTMEE-UHFFFAOYSA-N
MW516.44 g/mol
LogP8.50
Rot. Bonds7

About 3-[2-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol

3-[2-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol (PubChem CID 23591047) has the molecular formula C22H27F11O and a molecular weight of 516.44 g/mol. Its IUPAC name is 3-[2-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol.

Molecular Properties

Compound Name3-[2-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol
PubChem CID23591047
Molecular FormulaC22H27F11O
Molecular Weight516.44 g/mol
Exact Mass516.19
IUPAC Name3-[2-(4-cyclohexylcyclohexyl)prop-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)C1CCC(C2CCCCC2)CC1
InChIInChI=1S/C22H27F11O/c1-12(13-7-9-15(10-8-13)14-5-3-2-4-6-14)11-16(19(26,27)17(23)18(24)25)20(34,21(28,29)30)22(31,32)33/h13-16,34H,1-11H2
InChIKeySJEBGGCQJMTMEE-UHFFFAOYSA-N
XLogP8.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 58.50
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-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The IUPAC name of 3-[2-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol (CID 23591047) is 3-[2-(4-cyclohexylcyclohexyl)prop-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-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The canonical SMILES for 3-[2-(4-cyclohexylcyclohexyl)prop-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)C1CCC(C2CCCCC2)CC1.
What is the InChIKey of 3-[2-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The InChIKey is SJEBGGCQJMTMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F11O/c1-12(13-7-9-15(10-8-13)14-5-3-2-4-6-14)11-16(19(26,27)17(23)18(24)25)20(34,21(28,29)30)22(31,32)33/h13-16,34H,1-11H2.
What are the key properties of 3-[2-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
3-[2-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol has a molecular weight of 516.44 g/mol, XLogP of 8.50, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol is sourced from PubChem (CID 23591047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).