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

C24H35F7O3 — CID 56623730

IUPAC5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C24H35F7O3/c1-2-3-4-5-6-7-8-9-10-18-15-32-21(33-16-18)19-11-13-20(14-12-19)34-24(30,31)23(28,29)22(26,27)17-25/h11-13,18,20-21H,2-10,14-17H2,1H3
InChIKeyXEVOMURIEBCITJ-UHFFFAOYSA-N
MW504.53 g/mol
LogP7.61
Rot. Bonds15

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

5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56623730) has the molecular formula C24H35F7O3 and a molecular weight of 504.53 g/mol. Its IUPAC name is 5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56623730
Molecular FormulaC24H35F7O3
Molecular Weight504.53 g/mol
Exact Mass504.25
IUPAC Name5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C24H35F7O3/c1-2-3-4-5-6-7-8-9-10-18-15-32-21(33-16-18)19-11-13-20(14-12-19)34-24(30,31)23(28,29)22(26,27)17-25/h11-13,18,20-21H,2-10,14-17H2,1H3
InChIKeyXEVOMURIEBCITJ-UHFFFAOYSA-N
XLogP7.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 57.61
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-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56623730) is 5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is XEVOMURIEBCITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F7O3/c1-2-3-4-5-6-7-8-9-10-18-15-32-21(33-16-18)19-11-13-20(14-12-19)34-24(30,31)23(28,29)22(26,27)17-25/h11-13,18,20-21H,2-10,14-17H2,1H3.
What are the key properties of 5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 504.53 g/mol, XLogP of 7.61, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56623730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).