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

C20H29F5O4 — CID 56617742

IUPAC5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C20H29F5O4/c1-2-3-4-5-6-11-26-17-12-27-18(28-13-17)15-7-9-16(10-8-15)29-20(24,25)19(22,23)14-21/h7-9,16-18H,2-6,10-14H2,1H3
InChIKeyYWTZBNVQBYMXDP-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.18
Rot. Bonds12

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

5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56617742) has the molecular formula C20H29F5O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is 5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56617742
Molecular FormulaC20H29F5O4
Molecular Weight428.44 g/mol
Exact Mass428.20
IUPAC Name5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C20H29F5O4/c1-2-3-4-5-6-11-26-17-12-27-18(28-13-17)15-7-9-16(10-8-15)29-20(24,25)19(22,23)14-21/h7-9,16-18H,2-6,10-14H2,1H3
InChIKeyYWTZBNVQBYMXDP-UHFFFAOYSA-N
XLogP5.18
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.18
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 5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56617742) is 5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is YWTZBNVQBYMXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F5O4/c1-2-3-4-5-6-11-26-17-12-27-18(28-13-17)15-7-9-16(10-8-15)29-20(24,25)19(22,23)14-21/h7-9,16-18H,2-6,10-14H2,1H3.
What are the key properties of 5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 428.44 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56617742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).