5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde

C20H20F6O2 — CID 175094638

IUPAC5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESCCC1=C(c2ccccc2CC)C=CC(C=O)(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C20H20F6O2/c1-3-13-7-5-6-8-15(13)16-9-10-17(12-27,11-14(16)4-2)18(28,19(21,22)23)20(24,25)26/h5-10,12,28H,3-4,11H2,1-2H3
InChIKeyZCYBRDYKZBDXFQ-UHFFFAOYSA-N
MW406.37 g/mol
LogP5.41
Rot. Bonds5

About 5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde

5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 175094638) has the molecular formula C20H20F6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID175094638
Molecular FormulaC20H20F6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESCCC1=C(c2ccccc2CC)C=CC(C=O)(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C20H20F6O2/c1-3-13-7-5-6-8-15(13)16-9-10-17(12-27,11-14(16)4-2)18(28,19(21,22)23)20(24,25)26/h5-10,12,28H,3-4,11H2,1-2H3
InChIKeyZCYBRDYKZBDXFQ-UHFFFAOYSA-N
XLogP5.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.37
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde (CID 175094638) is 5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde is CCC1=C(c2ccccc2CC)C=CC(C=O)(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is ZCYBRDYKZBDXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6O2/c1-3-13-7-5-6-8-15(13)16-9-10-17(12-27,11-14(16)4-2)18(28,19(21,22)23)20(24,25)26/h5-10,12,28H,3-4,11H2,1-2H3.
What are the key properties of 5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde?
5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 406.37 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 175094638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).