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

C19H27F5O3 — CID 56609363

IUPAC5-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C19H27F5O3/c1-2-3-4-5-6-14-11-25-17(26-12-14)15-7-9-16(10-8-15)27-19(23,24)18(21,22)13-20/h7-9,14,16-17H,2-6,10-13H2,1H3
InChIKeyNRKZATGLONFTPC-UHFFFAOYSA-N
MW398.41 g/mol
LogP5.41
Rot. Bonds10

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

5-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56609363) has the molecular formula C19H27F5O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is 5-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56609363
Molecular FormulaC19H27F5O3
Molecular Weight398.41 g/mol
Exact Mass398.19
IUPAC Name5-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C19H27F5O3/c1-2-3-4-5-6-14-11-25-17(26-12-14)15-7-9-16(10-8-15)27-19(23,24)18(21,22)13-20/h7-9,14,16-17H,2-6,10-13H2,1H3
InChIKeyNRKZATGLONFTPC-UHFFFAOYSA-N
XLogP5.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56609363) is 5-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 5-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is NRKZATGLONFTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F5O3/c1-2-3-4-5-6-14-11-25-17(26-12-14)15-7-9-16(10-8-15)27-19(23,24)18(21,22)13-20/h7-9,14,16-17H,2-6,10-13H2,1H3.
What are the key properties of 5-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 398.41 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56609363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).