(1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol

C18H20F6O2 — CID 10523946

IUPAC(1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol
SMILESCCO/C(=C\C(O)(/C=C/c1c(C)cc(C)cc1C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F6O2/c1-5-26-15(17(19,20)21)10-16(25,18(22,23)24)7-6-14-12(3)8-11(2)9-13(14)4/h6-10,25H,5H2,1-4H3/b7-6+,15-10-
InChIKeyBSFCMZCNCYVMQL-ZWWGVYCGSA-N
MW382.34 g/mol
LogP5.40
Rot. Bonds5

About (1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol

(1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol (PubChem CID 10523946) has the molecular formula C18H20F6O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is (1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol.

Molecular Properties

Compound Name(1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol
PubChem CID10523946
Molecular FormulaC18H20F6O2
Molecular Weight382.34 g/mol
Exact Mass382.14
IUPAC Name(1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol
SMILESCCO/C(=C\C(O)(/C=C/c1c(C)cc(C)cc1C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F6O2/c1-5-26-15(17(19,20)21)10-16(25,18(22,23)24)7-6-14-12(3)8-11(2)9-13(14)4/h6-10,25H,5H2,1-4H3/b7-6+,15-10-
InChIKeyBSFCMZCNCYVMQL-ZWWGVYCGSA-N
XLogP5.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol?
The IUPAC name of (1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol (CID 10523946) is (1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol.
What is the SMILES notation for (1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol?
The canonical SMILES for (1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol is CCO/C(=C\C(O)(/C=C/c1c(C)cc(C)cc1C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol?
The InChIKey is BSFCMZCNCYVMQL-ZWWGVYCGSA-N. The full InChI is InChI=1S/C18H20F6O2/c1-5-26-15(17(19,20)21)10-16(25,18(22,23)24)7-6-14-12(3)8-11(2)9-13(14)4/h6-10,25H,5H2,1-4H3/b7-6+,15-10-.
What are the key properties of (1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol?
(1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol has a molecular weight of 382.34 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z)-5-ethoxy-6,6,6-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)hexa-1,4-dien-3-ol is sourced from PubChem (CID 10523946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).