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

C17H23F5O3 — CID 56618937

IUPAC5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C17H23F5O3/c1-2-3-4-12-9-23-15(24-10-12)13-5-7-14(8-6-13)25-17(21,22)16(19,20)11-18/h5-7,12,14-15H,2-4,8-11H2,1H3
InChIKeyPNAHZRSGBYXVPF-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.63
Rot. Bonds8

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

5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56618937) has the molecular formula C17H23F5O3 and a molecular weight of 370.36 g/mol. Its IUPAC name is 5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56618937
Molecular FormulaC17H23F5O3
Molecular Weight370.36 g/mol
Exact Mass370.16
IUPAC Name5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C17H23F5O3/c1-2-3-4-12-9-23-15(24-10-12)13-5-7-14(8-6-13)25-17(21,22)16(19,20)11-18/h5-7,12,14-15H,2-4,8-11H2,1H3
InChIKeyPNAHZRSGBYXVPF-UHFFFAOYSA-N
XLogP4.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 54570193
5-Pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56605859
5-Hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56605909
5-Octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56607074
5-Hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56609136
5-Hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56609363
5-Decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56610182
5-Octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56611565
2-[4-(1,1,2,2,3,3,4-Heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-propyl-1,3-dioxane
CID 56612453
5-Octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56613199
2-[4-(1,1,2,2,3,3,4-Heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octoxy-1,3-dioxane
CID 56613262
2-[4-(1,1,2,2,3-Pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane
CID 56613362

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56618937) is 5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is PNAHZRSGBYXVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F5O3/c1-2-3-4-12-9-23-15(24-10-12)13-5-7-14(8-6-13)25-17(21,22)16(19,20)11-18/h5-7,12,14-15H,2-4,8-11H2,1H3.
What are the key properties of 5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 370.36 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56618937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).