5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane

C22H35F3O3 — CID 56617609

IUPAC5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C22H35F3O3/c1-2-3-4-5-6-7-8-9-10-18-15-26-21(27-16-18)19-11-13-20(14-12-19)28-17-22(23,24)25/h11-13,18,20-21H,2-10,14-17H2,1H3
InChIKeyMTMDRGMMBONEIY-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.34
Rot. Bonds12

About 5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane

5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56617609) has the molecular formula C22H35F3O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56617609
Molecular FormulaC22H35F3O3
Molecular Weight404.51 g/mol
Exact Mass404.25
IUPAC Name5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C22H35F3O3/c1-2-3-4-5-6-7-8-9-10-18-15-26-21(27-16-18)19-11-13-20(14-12-19)28-17-22(23,24)25/h11-13,18,20-21H,2-10,14-17H2,1H3
InChIKeyMTMDRGMMBONEIY-UHFFFAOYSA-N
XLogP6.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56617609) is 5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1.
What is the InChIKey of 5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is MTMDRGMMBONEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3O3/c1-2-3-4-5-6-7-8-9-10-18-15-26-21(27-16-18)19-11-13-20(14-12-19)28-17-22(23,24)25/h11-13,18,20-21H,2-10,14-17H2,1H3.
What are the key properties of 5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 404.51 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56617609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).