4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol

C17H21F9O — CID 23591062

IUPAC4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-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)C1CCCCC1
InChIInChI=1S/C17H21F9O/c1-10(12-5-3-2-4-6-12)7-11(8-13(18)14(19)20)9-15(27,16(21,22)23)17(24,25)26/h11-12,27H,1-9H2
InChIKeyILLLBMXKEFMYMT-UHFFFAOYSA-N
MW412.34 g/mol
LogP6.84
Rot. Bonds7

About 4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol

4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol (PubChem CID 23591062) has the molecular formula C17H21F9O and a molecular weight of 412.34 g/mol. Its IUPAC name is 4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol.

Molecular Properties

Compound Name4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol
PubChem CID23591062
Molecular FormulaC17H21F9O
Molecular Weight412.34 g/mol
Exact Mass412.14
IUPAC Name4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-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)C1CCCCC1
InChIInChI=1S/C17H21F9O/c1-10(12-5-3-2-4-6-12)7-11(8-13(18)14(19)20)9-15(27,16(21,22)23)17(24,25)26/h11-12,27H,1-9H2
InChIKeyILLLBMXKEFMYMT-UHFFFAOYSA-N
XLogP6.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.34
LogP ≤ 56.84
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 4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol?
The IUPAC name of 4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol (CID 23591062) is 4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol.
What is the SMILES notation for 4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol?
The canonical SMILES for 4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-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)C1CCCCC1.
What is the InChIKey of 4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol?
The InChIKey is ILLLBMXKEFMYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F9O/c1-10(12-5-3-2-4-6-12)7-11(8-13(18)14(19)20)9-15(27,16(21,22)23)17(24,25)26/h11-12,27H,1-9H2.
What are the key properties of 4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol?
4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol has a molecular weight of 412.34 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylprop-2-enyl)-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol is sourced from PubChem (CID 23591062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).