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

C17H25F3O4 — CID 56605859

IUPAC5-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C17H25F3O4/c1-2-3-4-9-21-15-10-22-16(23-11-15)13-5-7-14(8-6-13)24-12-17(18,19)20/h5-7,14-16H,2-4,8-12H2,1H3
InChIKeyIEYLMOBLFZDMSV-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.77
Rot. Bonds8

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

5-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56605859) has the molecular formula C17H25F3O4 and a molecular weight of 350.38 g/mol. Its IUPAC name is 5-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56605859
Molecular FormulaC17H25F3O4
Molecular Weight350.38 g/mol
Exact Mass350.17
IUPAC Name5-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C17H25F3O4/c1-2-3-4-9-21-15-10-22-16(23-11-15)13-5-7-14(8-6-13)24-12-17(18,19)20/h5-7,14-16H,2-4,8-12H2,1H3
InChIKeyIEYLMOBLFZDMSV-UHFFFAOYSA-N
XLogP3.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56605859) is 5-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1.
What is the InChIKey of 5-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is IEYLMOBLFZDMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O4/c1-2-3-4-9-21-15-10-22-16(23-11-15)13-5-7-14(8-6-13)24-12-17(18,19)20/h5-7,14-16H,2-4,8-12H2,1H3.
What are the key properties of 5-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 350.38 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56605859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).