4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol

C17H21F9O — CID 23591068

IUPAC4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol
SMILESOC(CC(C/C=C/C1CCCCC1)CC(F)=C(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H21F9O/c18-13(14(19)20)9-12(8-4-7-11-5-2-1-3-6-11)10-15(27,16(21,22)23)17(24,25)26/h4,7,11-12,27H,1-3,5-6,8-10H2/b7-4+
InChIKeyKIKTVZWCQZHDJZ-QPJJXVBHSA-N
MW412.34 g/mol
LogP6.84
Rot. Bonds7

About 4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol

4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol (PubChem CID 23591068) has the molecular formula C17H21F9O and a molecular weight of 412.34 g/mol. Its IUPAC name is 4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol.

Molecular Properties

Compound Name4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol
PubChem CID23591068
Molecular FormulaC17H21F9O
Molecular Weight412.34 g/mol
Exact Mass412.14
IUPAC Name4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol
SMILESOC(CC(C/C=C/C1CCCCC1)CC(F)=C(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H21F9O/c18-13(14(19)20)9-12(8-4-7-11-5-2-1-3-6-11)10-15(27,16(21,22)23)17(24,25)26/h4,7,11-12,27H,1-3,5-6,8-10H2/b7-4+
InChIKeyKIKTVZWCQZHDJZ-QPJJXVBHSA-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-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol?
The IUPAC name of 4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol (CID 23591068) is 4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol.
What is the SMILES notation for 4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol?
The canonical SMILES for 4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol is OC(CC(C/C=C/C1CCCCC1)CC(F)=C(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol?
The InChIKey is KIKTVZWCQZHDJZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H21F9O/c18-13(14(19)20)9-12(8-4-7-11-5-2-1-3-6-11)10-15(27,16(21,22)23)17(24,25)26/h4,7,11-12,27H,1-3,5-6,8-10H2/b7-4+.
What are the key properties of 4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol?
4-[(E)-3-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-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol is sourced from PubChem (CID 23591068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).