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

C21H29F7O4 — CID 56635792

IUPAC2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane
SMILESCCCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C21H29F7O4/c1-2-3-4-5-6-11-29-17-12-30-18(31-13-17)15-7-9-16(10-8-15)32-21(27,28)20(25,26)19(23,24)14-22/h7-9,16-18H,2-6,10-14H2,1H3
InChIKeyPDDMEMOAGMOWJZ-UHFFFAOYSA-N
MW478.45 g/mol
LogP5.82
Rot. Bonds13

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

2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane (PubChem CID 56635792) has the molecular formula C21H29F7O4 and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane
PubChem CID56635792
Molecular FormulaC21H29F7O4
Molecular Weight478.45 g/mol
Exact Mass478.20
IUPAC Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane
SMILESCCCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C21H29F7O4/c1-2-3-4-5-6-11-29-17-12-30-18(31-13-17)15-7-9-16(10-8-15)32-21(27,28)20(25,26)19(23,24)14-22/h7-9,16-18H,2-6,10-14H2,1H3
InChIKeyPDDMEMOAGMOWJZ-UHFFFAOYSA-N
XLogP5.82
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane?
The IUPAC name of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane (CID 56635792) is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane.
What is the SMILES notation for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane?
The canonical SMILES for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane is CCCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane?
The InChIKey is PDDMEMOAGMOWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F7O4/c1-2-3-4-5-6-11-29-17-12-30-18(31-13-17)15-7-9-16(10-8-15)32-21(27,28)20(25,26)19(23,24)14-22/h7-9,16-18H,2-6,10-14H2,1H3.
What are the key properties of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane?
2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane has a molecular weight of 478.45 g/mol, XLogP of 5.82, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptoxy-1,3-dioxane is sourced from PubChem (CID 56635792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).