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

C14H17F5O4 — CID 56618275

IUPAC5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCOC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C14H17F5O4/c1-20-11-6-21-12(22-7-11)9-2-4-10(5-3-9)23-14(18,19)13(16,17)8-15/h2-4,10-12H,5-8H2,1H3
InChIKeyCWOIOVFIXLXJRT-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.84
Rot. Bonds6

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

5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56618275) has the molecular formula C14H17F5O4 and a molecular weight of 344.28 g/mol. Its IUPAC name is 5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56618275
Molecular FormulaC14H17F5O4
Molecular Weight344.28 g/mol
Exact Mass344.10
IUPAC Name5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCOC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C14H17F5O4/c1-20-11-6-21-12(22-7-11)9-2-4-10(5-3-9)23-14(18,19)13(16,17)8-15/h2-4,10-12H,5-8H2,1H3
InChIKeyCWOIOVFIXLXJRT-UHFFFAOYSA-N
XLogP2.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56618275) is 5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is COC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is CWOIOVFIXLXJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O4/c1-20-11-6-21-12(22-7-11)9-2-4-10(5-3-9)23-14(18,19)13(16,17)8-15/h2-4,10-12H,5-8H2,1H3.
What are the key properties of 5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 344.28 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56618275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).