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

C16H19F9O — CID 23591056

IUPAC3-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol
SMILESOC(C(C/C=C/C1CCCCC1)CC(F)=C(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F9O/c17-12(13(18)19)9-11(8-4-7-10-5-2-1-3-6-10)14(26,15(20,21)22)16(23,24)25/h4,7,10-11,26H,1-3,5-6,8-9H2/b7-4+
InChIKeyRAQOVCXCOWGANG-QPJJXVBHSA-N
MW398.31 g/mol
LogP6.45
Rot. Bonds6

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

3-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol (PubChem CID 23591056) has the molecular formula C16H19F9O and a molecular weight of 398.31 g/mol. Its IUPAC name is 3-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol.

Molecular Properties

Compound Name3-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol
PubChem CID23591056
Molecular FormulaC16H19F9O
Molecular Weight398.31 g/mol
Exact Mass398.13
IUPAC Name3-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol
SMILESOC(C(C/C=C/C1CCCCC1)CC(F)=C(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F9O/c17-12(13(18)19)9-11(8-4-7-10-5-2-1-3-6-10)14(26,15(20,21)22)16(23,24)25/h4,7,10-11,26H,1-3,5-6,8-9H2/b7-4+
InChIKeyRAQOVCXCOWGANG-QPJJXVBHSA-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-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The IUPAC name of 3-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol (CID 23591056) is 3-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol.
What is the SMILES notation for 3-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The canonical SMILES for 3-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol is OC(C(C/C=C/C1CCCCC1)CC(F)=C(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The InChIKey is RAQOVCXCOWGANG-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H19F9O/c17-12(13(18)19)9-11(8-4-7-10-5-2-1-3-6-10)14(26,15(20,21)22)16(23,24)25/h4,7,10-11,26H,1-3,5-6,8-9H2/b7-4+.
What are the key properties of 3-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
3-[(E)-3-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-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol is sourced from PubChem (CID 23591056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).