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

C19H29F3O4 — CID 56630139

IUPAC5-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C19H29F3O4/c1-2-3-4-5-6-11-23-17-12-24-18(25-13-17)15-7-9-16(10-8-15)26-14-19(20,21)22/h7-9,16-18H,2-6,10-14H2,1H3
InChIKeyLWFJBOYBPVQYPY-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.55
Rot. Bonds10

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

5-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56630139) has the molecular formula C19H29F3O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56630139
Molecular FormulaC19H29F3O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name5-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C19H29F3O4/c1-2-3-4-5-6-11-23-17-12-24-18(25-13-17)15-7-9-16(10-8-15)26-14-19(20,21)22/h7-9,16-18H,2-6,10-14H2,1H3
InChIKeyLWFJBOYBPVQYPY-UHFFFAOYSA-N
XLogP4.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.55
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-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56630139) is 5-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1.
What is the InChIKey of 5-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is LWFJBOYBPVQYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O4/c1-2-3-4-5-6-11-23-17-12-24-18(25-13-17)15-7-9-16(10-8-15)26-14-19(20,21)22/h7-9,16-18H,2-6,10-14H2,1H3.
What are the key properties of 5-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 378.43 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56630139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).