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

C21H31F5O3 — CID 56624124

IUPAC5-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C21H31F5O3/c1-2-3-4-5-6-7-8-16-13-27-19(28-14-16)17-9-11-18(12-10-17)29-21(25,26)20(23,24)15-22/h9-11,16,18-19H,2-8,12-15H2,1H3
InChIKeyUYJCTVQZHGJOHP-UHFFFAOYSA-N
MW426.47 g/mol
LogP6.20
Rot. Bonds12

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

5-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56624124) has the molecular formula C21H31F5O3 and a molecular weight of 426.47 g/mol. Its IUPAC name is 5-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56624124
Molecular FormulaC21H31F5O3
Molecular Weight426.47 g/mol
Exact Mass426.22
IUPAC Name5-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C21H31F5O3/c1-2-3-4-5-6-7-8-16-13-27-19(28-14-16)17-9-11-18(12-10-17)29-21(25,26)20(23,24)15-22/h9-11,16,18-19H,2-8,12-15H2,1H3
InChIKeyUYJCTVQZHGJOHP-UHFFFAOYSA-N
XLogP6.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 56.20
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-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56624124) is 5-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 5-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is UYJCTVQZHGJOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F5O3/c1-2-3-4-5-6-7-8-16-13-27-19(28-14-16)17-9-11-18(12-10-17)29-21(25,26)20(23,24)15-22/h9-11,16,18-19H,2-8,12-15H2,1H3.
What are the key properties of 5-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 426.47 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56624124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).